(2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid

C12H12ClNO6 — CID 172794810

IUPAC(2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid
SMILESCC(=O)N(OC(=O)c1ccccc1Cl)[C@@H](CO)C(=O)O
InChIInChI=1S/C12H12ClNO6/c1-7(16)14(10(6-15)11(17)18)20-12(19)8-4-2-3-5-9(8)13/h2-5,10,15H,6H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyQBDCUKVYXOFWLS-JTQLQIEISA-N
MW301.68 g/mol
LogP0.71
Rot. Bonds4

About (2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid

(2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid (PubChem CID 172794810) has the molecular formula C12H12ClNO6 and a molecular weight of 301.68 g/mol. Its IUPAC name is (2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid
PubChem CID172794810
Molecular FormulaC12H12ClNO6
Molecular Weight301.68 g/mol
Exact Mass301.04
IUPAC Name(2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid
SMILESCC(=O)N(OC(=O)c1ccccc1Cl)[C@@H](CO)C(=O)O
InChIInChI=1S/C12H12ClNO6/c1-7(16)14(10(6-15)11(17)18)20-12(19)8-4-2-3-5-9(8)13/h2-5,10,15H,6H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyQBDCUKVYXOFWLS-JTQLQIEISA-N
XLogP0.71
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 50.71
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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Related Compounds

(2S)-2-[(2-chlorobenzoyl)oxy-methylamino]-3-hydroxypropanoic acid
CID 151949234
(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)oxy-propanoylamino]propanoic acid
CID 150628336
3-oxobutanoyl 2-chlorobenzoate
CID 175590196
2-chlorobenzenecarboperoxoic acid;hydrogen peroxide
CID 157104881
2-[(2-chlorobenzoyl)-methylamino]-4-sulfanylbutanoic acid
CID 22216809
1-acetyloxyethyl 2-chlorobenzoate
CID 122391489
trifluorosilylmethyl 2-chlorobenzoate
CID 12603930
(2-amino-3-phenylpropanoyl) 2-chlorobenzoate
CID 150285747
4-oxopentyl 2-chlorobenzoate
CID 78846434
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate
CID 6937718
[(Z)-2-(2-chlorobenzoyl)oxy-1,2-bis(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 11284367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid (CID 172794810) is (2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid is CC(=O)N(OC(=O)c1ccccc1Cl)[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid?
The InChIKey is QBDCUKVYXOFWLS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12ClNO6/c1-7(16)14(10(6-15)11(17)18)20-12(19)8-4-2-3-5-9(8)13/h2-5,10,15H,6H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid?
(2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid has a molecular weight of 301.68 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl-(2-chlorobenzoyl)oxyamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 172794810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).