[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate

C18H18N2O4 — CID 7780965

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C18H18N2O4/c1-11(21)14-4-3-5-16(10-14)20-17(22)12(2)24-18(23)13-6-8-15(19)9-7-13/h3-10,12H,19H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeySGVOPACIKZUPPB-LBPRGKRZSA-N
MW326.35 g/mol
LogP2.66
Rot. Bonds5

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate (PubChem CID 7780965) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
PubChem CID7780965
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C18H18N2O4/c1-11(21)14-4-3-5-16(10-14)20-17(22)12(2)24-18(23)13-6-8-15(19)9-7-13/h3-10,12H,19H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeySGVOPACIKZUPPB-LBPRGKRZSA-N
XLogP2.66
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2603355
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7891032
[1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 4-aminobenzoate
CID 23999801
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952771
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 2512753
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate
CID 55424346
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate (CID 7780965) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(N)cc2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
The InChIKey is SGVOPACIKZUPPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11(21)14-4-3-5-16(10-14)20-17(22)12(2)24-18(23)13-6-8-15(19)9-7-13/h3-10,12H,19H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate has a molecular weight of 326.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 7780965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).