(2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid

C6H9NO6 — CID 171353677

IUPAC(2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid
SMILESCOC(=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C6H9NO6/c1-13-6(12)4(9)7-3(2-8)5(10)11/h3,8H,2H2,1H3,(H,7,9)(H,10,11)/t3-/m0/s1
InChIKeyBYTYNACYRCCYQA-VKHMYHEASA-N
MW191.14 g/mol
LogP-2.28
Rot. Bonds3

About (2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid

(2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid (PubChem CID 171353677) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid
PubChem CID171353677
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Name(2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid
SMILESCOC(=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C6H9NO6/c1-13-6(12)4(9)7-3(2-8)5(10)11/h3,8H,2H2,1H3,(H,7,9)(H,10,11)/t3-/m0/s1
InChIKeyBYTYNACYRCCYQA-VKHMYHEASA-N
XLogP-2.28
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-2.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic 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)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid (CID 171353677) is (2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid is COC(=O)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid?
The InChIKey is BYTYNACYRCCYQA-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9NO6/c1-13-6(12)4(9)7-3(2-8)5(10)11/h3,8H,2H2,1H3,(H,7,9)(H,10,11)/t3-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid?
(2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid has a molecular weight of 191.14 g/mol, XLogP of -2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(2-methoxy-2-oxoacetyl)amino]propanoic acid is sourced from PubChem (CID 171353677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).