[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate

C18H19NO4 — CID 7506948

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-13(17(20)19-12-14-6-4-3-5-7-14)23-18(21)15-8-10-16(22-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyPMMLVEOLLPSFDM-ZDUSSCGKSA-N
MW313.35 g/mol
LogP2.56
Rot. Bonds6

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate (PubChem CID 7506948) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
PubChem CID7506948
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H19NO4/c1-13(17(20)19-12-14-6-4-3-5-7-14)23-18(21)15-8-10-16(22-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyPMMLVEOLLPSFDM-ZDUSSCGKSA-N
XLogP2.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194216
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194215
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7284211
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373431
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783782
[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 22830846
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133546
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065044
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate (CID 7506948) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate?
The InChIKey is PMMLVEOLLPSFDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13(17(20)19-12-14-6-4-3-5-7-14)23-18(21)15-8-10-16(22-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate has a molecular weight of 313.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 7506948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).