(2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C13H23N3O4S — CID 106442698

IUPAC(2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)NC(=O)NC1CCCC1)[C@H](N)C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-13(2,10(14)11(18)19)21-7-9(17)16-12(20)15-8-5-3-4-6-8/h8,10H,3-7,14H2,1-2H3,(H,18,19)(H2,15,16,17,20)/t10-/m1/s1
InChIKeyZRPWFRJYVRLWGI-SNVBAGLBSA-N
MW317.41 g/mol
LogP0.68
Rot. Bonds6

About (2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

(2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 106442698) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID106442698
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name(2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)NC(=O)NC1CCCC1)[C@H](N)C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-13(2,10(14)11(18)19)21-7-9(17)16-12(20)15-8-5-3-4-6-8/h8,10H,3-7,14H2,1-2H3,(H,18,19)(H2,15,16,17,20)/t10-/m1/s1
InChIKeyZRPWFRJYVRLWGI-SNVBAGLBSA-N
XLogP0.68
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930347
(2R)-2-amino-3-[1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
CID 114189225
2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385362
2-[[2-(cyclohexylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263713
4-(cycloheptylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65300229
N-(cyclohexylcarbamoyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7415704
N-(cyclohexylcarbamoyl)-2-cyclohexylsulfanylacetamide
CID 8705522
(2R)-2-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]propanoic acid
CID 83194615
(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
CID 114189264
(2S)-2-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]amino]propanoic acid
CID 83192651
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060858
2-(4-aminophenyl)sulfanyl-N-(cyclopentylcarbamoyl)acetamide
CID 43299295

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 106442698) is (2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)(SCC(=O)NC(=O)NC1CCCC1)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is ZRPWFRJYVRLWGI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-13(2,10(14)11(18)19)21-7-9(17)16-12(20)15-8-5-3-4-6-8/h8,10H,3-7,14H2,1-2H3,(H,18,19)(H2,15,16,17,20)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 317.41 g/mol, XLogP of 0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106442698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).