[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate

C17H17NO3 — CID 2506398

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H17NO3/c1-12-8-10-14(11-9-12)17(20)21-13(2)16(19)18-15-6-4-3-5-7-15/h3-11,13H,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyJWMBNABZTPXECI-ZDUSSCGKSA-N
MW283.33 g/mol
LogP3.18
Rot. Bonds4

About [(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate

[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate (PubChem CID 2506398) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
PubChem CID2506398
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C17H17NO3/c1-12-8-10-14(11-9-12)17(20)21-13(2)16(19)18-15-6-4-3-5-7-15/h3-11,13H,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyJWMBNABZTPXECI-ZDUSSCGKSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133499
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972159
[(2R)-1-anilino-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833960
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718055
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709575
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587765
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 3557338
[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 26002721
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate (CID 2506398) is [(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate?
The InChIKey is JWMBNABZTPXECI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-8-10-14(11-9-12)17(20)21-13(2)16(19)18-15-6-4-3-5-7-15/h3-11,13H,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate?
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate has a molecular weight of 283.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 2506398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).