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

C9H16N2O4S — CID 4363

IUPAC2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid
SMILESCSCCC(NC=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)
InChIKeyGBWVAAKKEIOROG-UHFFFAOYSA-N
MW248.30 g/mol
LogP-0.56
Rot. Bonds8

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

2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid (PubChem CID 4363) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid
PubChem CID4363
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid
SMILESCSCCC(NC=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)
InChIKeyGBWVAAKKEIOROG-UHFFFAOYSA-N
XLogP-0.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid?
The IUPAC name of 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid (CID 4363) is 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid is CSCCC(NC=O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid?
The InChIKey is GBWVAAKKEIOROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15).
What are the key properties of 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid?
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid has a molecular weight of 248.30 g/mol, XLogP of -0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]propanoic acid is sourced from PubChem (CID 4363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).