(2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid

C8H16N2O5S — CID 87359353

IUPAC(2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C8H16N2O5S/c1-16(14,15)5-3-7(11)10-4-2-6(9)8(12)13/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyQUGCIZDXYHMJPN-LURJTMIESA-N
MW252.29 g/mol
LogP-1.66
Rot. Bonds7

About (2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid

(2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid (PubChem CID 87359353) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is (2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
PubChem CID87359353
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Name(2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C8H16N2O5S/c1-16(14,15)5-3-7(11)10-4-2-6(9)8(12)13/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyQUGCIZDXYHMJPN-LURJTMIESA-N
XLogP-1.66
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic 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 (2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid (CID 87359353) is (2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid is CS(=O)(=O)CCC(=O)NCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid?
The InChIKey is QUGCIZDXYHMJPN-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-16(14,15)5-3-7(11)10-4-2-6(9)8(12)13/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid?
(2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid has a molecular weight of 252.29 g/mol, XLogP of -1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid is sourced from PubChem (CID 87359353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).