(3S)-3-amino-4-methoxy-4-oxobutanoic acid

C5H9NO4 — CID 6994682

IUPAC(3S)-3-amino-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m0/s1
InChIKeySWWBMHIMADRNIK-VKHMYHEASA-N
MW147.13 g/mol
LogP-1.04
Rot. Bonds3

About (3S)-3-amino-4-methoxy-4-oxobutanoic acid

(3S)-3-amino-4-methoxy-4-oxobutanoic acid (PubChem CID 6994682) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is (3S)-3-amino-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-methoxy-4-oxobutanoic acid
PubChem CID6994682
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name(3S)-3-amino-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m0/s1
InChIKeySWWBMHIMADRNIK-VKHMYHEASA-N
XLogP-1.04
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-4-methoxy-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 (3S)-3-amino-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-methoxy-4-oxobutanoic acid (CID 6994682) is (3S)-3-amino-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-methoxy-4-oxobutanoic acid is COC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-methoxy-4-oxobutanoic acid?
The InChIKey is SWWBMHIMADRNIK-VKHMYHEASA-N. The full InChI is InChI=1S/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m0/s1.
What are the key properties of (3S)-3-amino-4-methoxy-4-oxobutanoic acid?
(3S)-3-amino-4-methoxy-4-oxobutanoic acid has a molecular weight of 147.13 g/mol, XLogP of -1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 6994682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).