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

C18H16N4O5 — CID 7752168

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H16N4O5/c1-11(17(23)21-15-6-4-3-5-12(15)10-19)27-18(24)14-9-13(22(25)26)7-8-16(14)20-2/h3-9,11,20H,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyUKDWSERHWIBQMS-NSHDSACASA-N
MW368.35 g/mol
LogP2.69
Rot. Bonds6

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

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 7752168) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
PubChem CID7752168
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H16N4O5/c1-11(17(23)21-15-6-4-3-5-12(15)10-19)27-18(24)14-9-13(22(25)26)7-8-16(14)20-2/h3-9,11,20H,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyUKDWSERHWIBQMS-NSHDSACASA-N
XLogP2.69
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41104509
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752139
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 9485706
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752059
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
N-(2-cyanophenyl)-2-(4-nitrophenoxy)propanamide
CID 4951222
(2R)-2-(2-chloro-4-nitrophenoxy)-N-(2-cyanophenyl)propanamide
CID 7865952
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990154
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515379
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate (CID 7752168) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is UKDWSERHWIBQMS-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N4O5/c1-11(17(23)21-15-6-4-3-5-12(15)10-19)27-18(24)14-9-13(22(25)26)7-8-16(14)20-2/h3-9,11,20H,1-2H3,(H,21,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 368.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 7752168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).