[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate

C17H16ClNO5 — CID 8604191

IUPAC[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2O)c1
InChIInChI=1S/C17H16ClNO5/c1-10(16(21)19-12-4-3-5-13(9-12)23-2)24-17(22)14-8-11(18)6-7-15(14)20/h3-10,20H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyKNDDATFKWORZPK-JTQLQIEISA-N
MW349.77 g/mol
LogP3.24
Rot. Bonds5

About [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate (PubChem CID 8604191) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
PubChem CID8604191
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2O)c1
InChIInChI=1S/C17H16ClNO5/c1-10(16(21)19-12-4-3-5-13(9-12)23-2)24-17(22)14-8-11(18)6-7-15(14)20/h3-10,20H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyKNDDATFKWORZPK-JTQLQIEISA-N
XLogP3.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7486872
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 41089045
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878303
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 40882857
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738388
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429785
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 55325734

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate (CID 8604191) is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate is COc1cccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2O)c1.
What is the InChIKey of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
The InChIKey is KNDDATFKWORZPK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-10(16(21)19-12-4-3-5-13(9-12)23-2)24-17(22)14-8-11(18)6-7-15(14)20/h3-10,20H,1-2H3,(H,19,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate?
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate has a molecular weight of 349.77 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 8604191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).