[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate

C18H17N3O6 — CID 7891032

IUPAC[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17N3O6/c1-10(22)12-4-3-5-14(8-12)20-17(23)11(2)27-18(24)13-6-7-15(19)16(9-13)21(25)26/h3-9,11H,19H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyRORARMQSRPJBMX-LLVKDONJSA-N
MW371.35 g/mol
LogP2.56
Rot. Bonds6

About [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate (PubChem CID 7891032) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
PubChem CID7891032
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17N3O6/c1-10(22)12-4-3-5-14(8-12)20-17(23)11(2)27-18(24)13-6-7-15(19)16(9-13)21(25)26/h3-9,11H,19H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyRORARMQSRPJBMX-LLVKDONJSA-N
XLogP2.56
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781535
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate
CID 7781697
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[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
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389044
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809257
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620157

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate (CID 7891032) is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate is CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
The InChIKey is RORARMQSRPJBMX-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-10(22)12-4-3-5-14(8-12)20-17(23)11(2)27-18(24)13-6-7-15(19)16(9-13)21(25)26/h3-9,11H,19H2,1-2H3,(H,20,23)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate?
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate has a molecular weight of 371.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7891032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).