(2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid

C11H12ClNO5 — CID 151949234

IUPAC(2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid
SMILESCN(OC(=O)c1ccccc1Cl)[C@@H](CO)C(=O)O
InChIInChI=1S/C11H12ClNO5/c1-13(9(6-14)10(15)16)18-11(17)7-4-2-3-5-8(7)12/h2-5,9,14H,6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyTWHJUNZZGWYNQM-VIFPVBQESA-N
MW273.67 g/mol
LogP0.79
Rot. Bonds5

About (2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid

(2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid (PubChem CID 151949234) has the molecular formula C11H12ClNO5 and a molecular weight of 273.67 g/mol. Its IUPAC name is (2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid
PubChem CID151949234
Molecular FormulaC11H12ClNO5
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Name(2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid
SMILESCN(OC(=O)c1ccccc1Cl)[C@@H](CO)C(=O)O
InChIInChI=1S/C11H12ClNO5/c1-13(9(6-14)10(15)16)18-11(17)7-4-2-3-5-8(7)12/h2-5,9,14H,6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyTWHJUNZZGWYNQM-VIFPVBQESA-N
XLogP0.79
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid (CID 151949234) is (2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid is CN(OC(=O)c1ccccc1Cl)[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid?
The InChIKey is TWHJUNZZGWYNQM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12ClNO5/c1-13(9(6-14)10(15)16)18-11(17)7-4-2-3-5-8(7)12/h2-5,9,14H,6H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid?
(2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid has a molecular weight of 273.67 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 151949234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).