methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate

C19H20N2O7 — CID 1313519

IUPACmethyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O7/c1-11(12-5-7-13(8-6-12)21(24)25)18(22)20-15-10-17(27-3)16(26-2)9-14(15)19(23)28-4/h5-11H,1-4H3,(H,20,22)/t11-/m0/s1
InChIKeyAQTSRWYAMQUSHJ-NSHDSACASA-N
MW388.38 g/mol
LogP3.14
Rot. Bonds7

About methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate

methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate (PubChem CID 1313519) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate
PubChem CID1313519
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Namemethyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O7/c1-11(12-5-7-13(8-6-12)21(24)25)18(22)20-15-10-17(27-3)16(26-2)9-14(15)19(23)28-4/h5-11H,1-4H3,(H,20,22)/t11-/m0/s1
InChIKeyAQTSRWYAMQUSHJ-NSHDSACASA-N
XLogP3.14
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
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

N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 70106978
methyl 4,5-dimethoxy-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]benzoate
CID 2827389
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-nitrophenyl)propanamide
CID 2944518
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782119
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782184
(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate
CID 46511325
(2R)-N-(2-chlorophenyl)-2-(4-nitrophenyl)propanamide
CID 895147
(2S)-N-(2-bromophenyl)-2-(4-nitrophenyl)propanamide
CID 895338
methyl 2-methoxy-4-nitrobenzoate
CID 10798535

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate (CID 1313519) is methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate?
The InChIKey is AQTSRWYAMQUSHJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H20N2O7/c1-11(12-5-7-13(8-6-12)21(24)25)18(22)20-15-10-17(27-3)16(26-2)9-14(15)19(23)28-4/h5-11H,1-4H3,(H,20,22)/t11-/m0/s1.
What are the key properties of methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate?
methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate has a molecular weight of 388.38 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate is sourced from PubChem (CID 1313519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).