(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid

C11H20N2O3S — CID 61160012

IUPAC(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1(N)CCCC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-17-7-4-8(9(14)15)13-10(16)11(12)5-2-3-6-11/h8H,2-7,12H2,1H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKeyMLBKVICUCAEGSE-QMMMGPOBSA-N
MW260.36 g/mol
LogP0.58
Rot. Bonds6

About (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 61160012) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID61160012
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C1(N)CCCC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-17-7-4-8(9(14)15)13-10(16)11(12)5-2-3-6-11/h8H,2-7,12H2,1H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKeyMLBKVICUCAEGSE-QMMMGPOBSA-N
XLogP0.58
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-hydroxybutanoic acid
CID 107824951
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-hydroxypropanoic acid
CID 80750294
2-[(1-aminocyclopentanecarbonyl)amino]-4-methylpentanoic acid
CID 61157147
(2R)-4-methylsulfanyl-2-[(1-pyrrolidin-1-ylcyclohexanecarbonyl)amino]butanoic acid
CID 126426793
2-[(1-aminocyclopropanecarbonyl)amino]pentanoic acid
CID 65463645
(2R)-4-amino-2-[(1-aminocyclopentanecarbonyl)amino]-4-oxobutanoic acid
CID 103870336
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63141298
(2R)-2-(8-azaspiro[4.5]decane-8-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910293
2-[(4-methylpiperidine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63122631
(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910190
(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 7128712
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid (CID 61160012) is (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C1(N)CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MLBKVICUCAEGSE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-17-7-4-8(9(14)15)13-10(16)11(12)5-2-3-6-11/h8H,2-7,12H2,1H3,(H,13,16)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 260.36 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61160012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).