(2S)-2-amino-3-methylbutanoic acid;formic acid

C6H13NO4 — CID 160949818

IUPAC(2S)-2-amino-3-methylbutanoic acid;formic acid
SMILESCC(C)[C@H](N)C(=O)O.O=CO
InChIInChI=1S/C5H11NO2.CH2O2/c1-3(2)4(6)5(7)8;2-1-3/h3-4H,6H2,1-2H3,(H,7,8);1H,(H,2,3)/t4-;/m0./s1
InChIKeySVPJDHGLJKQZKU-WCCKRBBISA-N
MW163.17 g/mol
LogP-0.24
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoic acid;formic acid

(2S)-2-amino-3-methylbutanoic acid;formic acid (PubChem CID 160949818) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;formic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;formic acid
PubChem CID160949818
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;formic acid
SMILESCC(C)[C@H](N)C(=O)O.O=CO
InChIInChI=1S/C5H11NO2.CH2O2/c1-3(2)4(6)5(7)8;2-1-3/h3-4H,6H2,1-2H3,(H,7,8);1H,(H,2,3)/t4-;/m0./s1
InChIKeySVPJDHGLJKQZKU-WCCKRBBISA-N
XLogP-0.24
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-methylbutanoic acid;formic 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

(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
2-amino-3-methylbutanoic acid;vanadium
CID 175123177
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201
silver 2-amino-3-methylbutanoic acid
CID 19021116
2-amino-3-methylbutanoic acid;zinc;dihydrate
CID 175445851
magnesium;(2S)-2-amino-3-methylbutanoic acid;dichloride
CID 159678853
(2S)-2-amino-3-methylbutanoic acid;silyloxysilane
CID 173116914
(2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride
CID 87642721
(2S)-2-amino-3-methylbutanamide;(2S)-2-amino-3-methylbutanoic acid
CID 175839028
(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
CID 159269253
2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 146265314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;formic acid?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;formic acid (CID 160949818) is (2S)-2-amino-3-methylbutanoic acid;formic acid.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;formic acid?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;formic acid is CC(C)[C@H](N)C(=O)O.O=CO.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;formic acid?
The InChIKey is SVPJDHGLJKQZKU-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2.CH2O2/c1-3(2)4(6)5(7)8;2-1-3/h3-4H,6H2,1-2H3,(H,7,8);1H,(H,2,3)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;formic acid?
(2S)-2-amino-3-methylbutanoic acid;formic acid has a molecular weight of 163.17 g/mol, XLogP of -0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;formic acid is sourced from PubChem (CID 160949818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).