(2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid

C7H11NO5 — CID 54210112

IUPAC(2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid
SMILESCC(=O)C(=O)O[C@H](C)[C@H](N)C(=O)O
InChIInChI=1S/C7H11NO5/c1-3(9)7(12)13-4(2)5(8)6(10)11/h4-5H,8H2,1-2H3,(H,10,11)/t4-,5+/m1/s1
InChIKeyPVJADZQYWZQYBF-UHNVWZDZSA-N
MW189.17 g/mol
LogP-1.08
Rot. Bonds4

About (2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid

(2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid (PubChem CID 54210112) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid
PubChem CID54210112
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name(2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid
SMILESCC(=O)C(=O)O[C@H](C)[C@H](N)C(=O)O
InChIInChI=1S/C7H11NO5/c1-3(9)7(12)13-4(2)5(8)6(10)11/h4-5H,8H2,1-2H3,(H,10,11)/t4-,5+/m1/s1
InChIKeyPVJADZQYWZQYBF-UHNVWZDZSA-N
XLogP-1.08
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-amino-3-(2-oxopropanoyloxy)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,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid (CID 54210112) is (2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid is CC(=O)C(=O)O[C@H](C)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid?
The InChIKey is PVJADZQYWZQYBF-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H11NO5/c1-3(9)7(12)13-4(2)5(8)6(10)11/h4-5H,8H2,1-2H3,(H,10,11)/t4-,5+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid?
(2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid has a molecular weight of 189.17 g/mol, XLogP of -1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(2-oxopropanoyloxy)butanoic acid is sourced from PubChem (CID 54210112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).