(2S)-2-isocyanato-3-methylbutanoic acid

C6H9NO3 — CID 18449763

IUPAC(2S)-2-isocyanato-3-methylbutanoic acid
SMILESCC(C)[C@H](N=C=O)C(=O)O
InChIInChI=1S/C6H9NO3/c1-4(2)5(6(9)10)7-3-8/h4-5H,1-2H3,(H,9,10)/t5-/m0/s1
InChIKeySJRNDWRNVLNHKC-YFKPBYRVSA-N
MW143.14 g/mol
LogP0.43
Rot. Bonds3

About (2S)-2-isocyanato-3-methylbutanoic acid

(2S)-2-isocyanato-3-methylbutanoic acid (PubChem CID 18449763) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is (2S)-2-isocyanato-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-isocyanato-3-methylbutanoic acid
PubChem CID18449763
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name(2S)-2-isocyanato-3-methylbutanoic acid
SMILESCC(C)[C@H](N=C=O)C(=O)O
InChIInChI=1S/C6H9NO3/c1-4(2)5(6(9)10)7-3-8/h4-5H,1-2H3,(H,9,10)/t5-/m0/s1
InChIKeySJRNDWRNVLNHKC-YFKPBYRVSA-N
XLogP0.43
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze (2S)-2-isocyanato-3-methylbutanoic 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-isocyanato-3-methylbutanoic acid?
The IUPAC name of (2S)-2-isocyanato-3-methylbutanoic acid (CID 18449763) is (2S)-2-isocyanato-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-isocyanato-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-isocyanato-3-methylbutanoic acid is CC(C)[C@H](N=C=O)C(=O)O.
What is the InChIKey of (2S)-2-isocyanato-3-methylbutanoic acid?
The InChIKey is SJRNDWRNVLNHKC-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NO3/c1-4(2)5(6(9)10)7-3-8/h4-5H,1-2H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2-isocyanato-3-methylbutanoic acid?
(2S)-2-isocyanato-3-methylbutanoic acid has a molecular weight of 143.14 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-isocyanato-3-methylbutanoic acid is sourced from PubChem (CID 18449763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).