4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid

C12H23N3O6S — CID 11131532

IUPAC4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESCC[C@H](C)[C@@H](N)C(=O)NCNC(=O)CC(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H23N3O6S/c1-4-7(2)10(13)11(17)15-6-14-9(16)5-8(12(18)19)22(3,20)21/h7-8,10H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t7-,8?,10+/m0/s1
InChIKeyZOHHXIVGMWQWBW-HKJUDDBKSA-N
MW337.40 g/mol
LogP-1.56
Rot. Bonds9

About 4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid

4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (PubChem CID 11131532) has the molecular formula C12H23N3O6S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
PubChem CID11131532
Molecular FormulaC12H23N3O6S
Molecular Weight337.40 g/mol
Exact Mass337.13
IUPAC Name4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESCC[C@H](C)[C@@H](N)C(=O)NCNC(=O)CC(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H23N3O6S/c1-4-7(2)10(13)11(17)15-6-14-9(16)5-8(12(18)19)22(3,20)21/h7-8,10H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t7-,8?,10+/m0/s1
InChIKeyZOHHXIVGMWQWBW-HKJUDDBKSA-N
XLogP-1.56
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 5-1.56
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-[[[(2R,3S)-2-amino-3-methylpentanoyl]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

CID 10637614
CID 10637614
CID 101033114
CID 101033114
CID 85214812
CID 85214812
CID 10871018
CID 10871018
CID 10902505
CID 10902505
CID 10925280
CID 10925280
CID 10935777
CID 10935777
CID 10980637
CID 10980637
CID 11001357
CID 11001357
CID 11065863
CID 11065863
CID 11077279
CID 11077279
CID 11129649
CID 11129649

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The IUPAC name of 4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (CID 11131532) is 4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid is CC[C@H](C)[C@@H](N)C(=O)NCNC(=O)CC(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The InChIKey is ZOHHXIVGMWQWBW-HKJUDDBKSA-N. The full InChI is InChI=1S/C12H23N3O6S/c1-4-7(2)10(13)11(17)15-6-14-9(16)5-8(12(18)19)22(3,20)21/h7-8,10H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t7-,8?,10+/m0/s1.
What are the key properties of 4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid has a molecular weight of 337.40 g/mol, XLogP of -1.56, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid is sourced from PubChem (CID 11131532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).