4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid

C15H21N3O6S — CID 11100746

IUPAC4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESCS(=O)(=O)C(CC(=O)NCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21N3O6S/c1-25(23,24)12(15(21)22)8-13(19)17-9-18-14(20)11(16)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12?/m0/s1
InChIKeyXQCCNYBROPHYCM-PXYINDEMSA-N
MW371.42 g/mol
LogP-1.37
Rot. Bonds9

About 4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid

4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (PubChem CID 11100746) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
PubChem CID11100746
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESCS(=O)(=O)C(CC(=O)NCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21N3O6S/c1-25(23,24)12(15(21)22)8-13(19)17-9-18-14(20)11(16)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12?/m0/s1
InChIKeyXQCCNYBROPHYCM-PXYINDEMSA-N
XLogP-1.37
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic 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

(2R)-2-methylsulfonyl-3-phenylpropanoic acid
CID 93311954
2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287725
(2S)-2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287274
2-amino-N-ethylsulfonyl-3-phenylpropanamide
CID 103307138
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
(2R)-2-amino-N-(2,3-dimethylbutyl)-3-phenylpropanamide
CID 78996657
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
(2R)-2-amino-N-[2-(methanesulfonamido)-2-methylpropyl]-3-phenylpropanamide
CID 63865578
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The IUPAC name of 4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (CID 11100746) is 4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid is CS(=O)(=O)C(CC(=O)NCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The InChIKey is XQCCNYBROPHYCM-PXYINDEMSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-25(23,24)12(15(21)22)8-13(19)17-9-18-14(20)11(16)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12?/m0/s1.
What are the key properties of 4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid has a molecular weight of 371.42 g/mol, XLogP of -1.37, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid is sourced from PubChem (CID 11100746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).