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

C12H23N3O6S — CID 10980637

IUPAC4-[[[(2S,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-OFQRNFBNSA-N
MW337.40 g/mol
LogP-1.56
Rot. Bonds9

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

4-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (PubChem CID 10980637) has the molecular formula C12H23N3O6S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
PubChem CID10980637
Molecular FormulaC12H23N3O6S
Molecular Weight337.40 g/mol
Exact Mass337.13
IUPAC Name4-[[[(2S,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-OFQRNFBNSA-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-[[[(2S,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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The IUPAC name of 4-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid (CID 10980637) is 4-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[[(2S,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-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The InChIKey is ZOHHXIVGMWQWBW-OFQRNFBNSA-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-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid?
4-[[[(2S,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-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid is sourced from PubChem (CID 10980637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).