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- 5 of 5 defined stereocentres

(1R,2R,3R,4R)-3-[(1R)-1-Acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentanecarboxylic acid

ChemSpider ID: 26330070
Molecular Formula: C₁₅H₂₈N₄O₄
Average mass: 328.407196 Da
Monoisotopic mass: 328.21106 Da
Systematic name

(1R,2R,3R,4R)-3-[(1R)-1-Acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentanecarboxylic acid
SMILES and InChIs

SMILES:

[H]/N=C(\N)/N[C@@H]1C[C@H]([C@@H]([C@H]1[C@@H](C(CC)CC)NC(=O)C)O)C(=O)O Copied

Std. InChI:

InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10-,11-,12-,13+/m1/s1 Copied

Std. InChIKey:

XRQDFNLINLXZLB-VEGXAWMVSA-N Copied
Cite this record
CSID:26330070, http://www.chemspider.com/Chemical-Structure.26330070.html (accessed 11:32, May 23, 2013) Copied

Names and Identifiers

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(1R,2R,3R,4R)-3-[(1R)-1-Acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentancarbonsäure [German] [ACD/IUPAC Name]

(1R,2R,3R,4R)-3-[(1R)-1-Acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentanecarboxylic acid [ACD/IUPAC Name]

Acide (1R,2R,3R,4R)-3-[(1R)-1-acétamido-2-éthylbutyl]-4-carbamimidamido-2-hydroxycyclopentanecarboxylique [French] [ACD/IUPAC Name]

Cyclopentanecarboxylic acid, 3-[(1R)-1-(acetylamino)-2-ethylbutyl]-4-[[(E)-aminoiminomethyl]amino]-2-hydroxy-, (1R,2R,3R,4R)- [ACD/Index Name]

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-1.37±0.45	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	-3.83	ACD/LogD (pH 7.4):	-3.87
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	8	#H bond donors:	7
#Freely Rotating Bonds:	8	Polar Surface Area:	148.53 Å²
Index of Refraction:	1.614	Molar Refractivity:	81.9±0.5 cm³
Molar Volume:	235.1±7.0 cm³	Polarizability:	32.5±0.5 10^-24cm³
Surface Tension:	52.5±7.0 dyne/cm	Density:	1.4±0.1 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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(1R,2R,3R,4R)-3-[(1R)-1-Acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentanecarboxylic acid

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

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(1R,2R,3R,4R)-3-[(1R)-1-Acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentanecarboxylic acid

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Std. InChI:

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