4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid

C10H19N3O6S — CID 10957837

IUPAC4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)NCCNC(=O)CC(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H19N3O6S/c1-6(11)9(15)13-4-3-12-8(14)5-7(10(16)17)20(2,18)19/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t6-,7?/m0/s1
InChIKeyYHVMDFPBTQVPHR-PKPIPKONSA-N
MW309.34 g/mol
LogP-2.55
Rot. Bonds8

About 4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid

4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid (PubChem CID 10957837) has the molecular formula C10H19N3O6S and a molecular weight of 309.34 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid
PubChem CID10957837
Molecular FormulaC10H19N3O6S
Molecular Weight309.34 g/mol
Exact Mass309.10
IUPAC Name4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid
SMILESC[C@H](N)C(=O)NCCNC(=O)CC(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H19N3O6S/c1-6(11)9(15)13-4-3-12-8(14)5-7(10(16)17)20(2,18)19/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t6-,7?/m0/s1
InChIKeyYHVMDFPBTQVPHR-PKPIPKONSA-N
XLogP-2.55
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 5-2.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-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-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid (CID 10957837) is 4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid is C[C@H](N)C(=O)NCCNC(=O)CC(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid?
The InChIKey is YHVMDFPBTQVPHR-PKPIPKONSA-N. The full InChI is InChI=1S/C10H19N3O6S/c1-6(11)9(15)13-4-3-12-8(14)5-7(10(16)17)20(2,18)19/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t6-,7?/m0/s1.
What are the key properties of 4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid?
4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid has a molecular weight of 309.34 g/mol, XLogP of -2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-2-methylsulfonyl-4-oxobutanoic acid is sourced from PubChem (CID 10957837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).