2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid

C15H20N2O4S — CID 4365

IUPAC2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
SMILESCSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O4S/c1-22-8-7-12(16-10-18)14(19)17-13(15(20)21)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyVZQJQFGSAAGNSI-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.67
Rot. Bonds10

About 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid

2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid (PubChem CID 4365) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
PubChem CID4365
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
SMILESCSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O4S/c1-22-8-7-12(16-10-18)14(19)17-13(15(20)21)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyVZQJQFGSAAGNSI-UHFFFAOYSA-N
XLogP0.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71336277
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-iodophenyl)propanoic acid
CID 124930786
methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 11763007
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 101164813
2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 156569259
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid
CID 144951064
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10179833
2-[[4-methylsulfanyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]butanoyl]amino]-3-phenylpropanoic acid
CID 54155721
(2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid
CID 54155722
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515

Frequently Asked Questions

What is the IUPAC name of 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid (CID 4365) is 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid is CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid?
The InChIKey is VZQJQFGSAAGNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-22-8-7-12(16-10-18)14(19)17-13(15(20)21)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid?
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid has a molecular weight of 324.40 g/mol, XLogP of 0.67, 10 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]-3-phenylpropanoic acid is sourced from PubChem (CID 4365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).