2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid

C13H16ClNO4 — CID 135262638

IUPAC2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid
SMILESCCC(O)(C(=O)O)N(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C13H16ClNO4/c1-2-13(19,12(17)18)15(11(16)8-14)9-10-6-4-3-5-7-10/h3-7,19H,2,8-9H2,1H3,(H,17,18)
InChIKeyMBQVVABQOHTDFT-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.44
Rot. Bonds6

About 2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid

2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid (PubChem CID 135262638) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid
PubChem CID135262638
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid
SMILESCCC(O)(C(=O)O)N(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C13H16ClNO4/c1-2-13(19,12(17)18)15(11(16)8-14)9-10-6-4-3-5-7-10/h3-7,19H,2,8-9H2,1H3,(H,17,18)
InChIKeyMBQVVABQOHTDFT-UHFFFAOYSA-N
XLogP1.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of 2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid (CID 135262638) is 2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for 2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid is CCC(O)(C(=O)O)N(Cc1ccccc1)C(=O)CCl.
What is the InChIKey of 2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid?
The InChIKey is MBQVVABQOHTDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-2-13(19,12(17)18)15(11(16)8-14)9-10-6-4-3-5-7-10/h3-7,19H,2,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid?
2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid has a molecular weight of 285.73 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-chloroacetyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 135262638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).