2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid

C9H18N2O3S — CID 61159666

IUPAC2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
SMILESCCC(NC(=O)[C@@H](N)CCSC)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-3-7(9(13)14)11-8(12)6(10)4-5-15-2/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7?/m0/s1
InChIKeyQRKFEQYGBBGQEP-PKPIPKONSA-N
MW234.32 g/mol
LogP0.05
Rot. Bonds7

About 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid

2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid (PubChem CID 61159666) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
PubChem CID61159666
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
SMILESCCC(NC(=O)[C@@H](N)CCSC)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-3-7(9(13)14)11-8(12)6(10)4-5-15-2/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7?/m0/s1
InChIKeyQRKFEQYGBBGQEP-PKPIPKONSA-N
XLogP0.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 107565129
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 153320606
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107824859
(2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570768
(2R)-2-[[(2R)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570769
(2R)-2-amino-4-methylsulfanyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 104909088
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 104908451
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18222864
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145456965
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoic acid
CID 5070257

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid (CID 61159666) is 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid is CCC(NC(=O)[C@@H](N)CCSC)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid?
The InChIKey is QRKFEQYGBBGQEP-PKPIPKONSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-3-7(9(13)14)11-8(12)6(10)4-5-15-2/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7?/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid?
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid has a molecular weight of 234.32 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid is sourced from PubChem (CID 61159666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).