2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid

C10H18N2O4S — CID 4105432

IUPAC2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
SMILESCSCCC(NC(C)=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-6(10(15)16)11-9(14)8(4-5-17-3)12-7(2)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyOZKDOJHYOCOSLS-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.17
Rot. Bonds7

About 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid

2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid (PubChem CID 4105432) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
PubChem CID4105432
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
SMILESCSCCC(NC(C)=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-6(10(15)16)11-9(14)8(4-5-17-3)12-7(2)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyOZKDOJHYOCOSLS-UHFFFAOYSA-N
XLogP-0.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic 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-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid
CID 18237338
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 171771003
(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 6571932
CID 170843089
CID 170843089
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18299378
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18490876
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 5273301
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18489659
(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
CID 5462243
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 145456922

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid?
The IUPAC name of 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid (CID 4105432) is 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid is CSCCC(NC(C)=O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid?
The InChIKey is OZKDOJHYOCOSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-6(10(15)16)11-9(14)8(4-5-17-3)12-7(2)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid?
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid has a molecular weight of 262.33 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid is sourced from PubChem (CID 4105432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).