[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate

C18H19N3O5 — CID 7752059

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H19N3O5/c1-11-4-6-13(7-5-11)20-17(22)12(2)26-18(23)15-10-14(21(24)25)8-9-16(15)19-3/h4-10,12,19H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyVUMRKJLVYGVONA-LBPRGKRZSA-N
MW357.37 g/mol
LogP3.13
Rot. Bonds6

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 7752059) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
PubChem CID7752059
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H19N3O5/c1-11-4-6-13(7-5-11)20-17(22)12(2)26-18(23)15-10-14(21(24)25)8-9-16(15)19-3/h4-10,12,19H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyVUMRKJLVYGVONA-LBPRGKRZSA-N
XLogP3.13
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 9485706
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752139
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752168
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 55459019
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 55420626
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 7149004
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501079
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718417
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568175
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate (CID 7752059) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is VUMRKJLVYGVONA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11-4-6-13(7-5-11)20-17(22)12(2)26-18(23)15-10-14(21(24)25)8-9-16(15)19-3/h4-10,12,19H,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 357.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 7752059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).