[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate

C19H19N3O7 — CID 7571856

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C19H19N3O7/c1-12(20-18(24)13-6-4-3-5-7-13)19(25)29-11-17(23)21-15-9-8-14(22(26)27)10-16(15)28-2/h3-10,12H,11H2,1-2H3,(H,20,24)(H,21,23)/t12-/m0/s1
InChIKeyBMNJNVZZVQBECR-LBPRGKRZSA-N
MW401.38 g/mol
LogP1.90
Rot. Bonds8

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate (PubChem CID 7571856) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
PubChem CID7571856
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C19H19N3O7/c1-12(20-18(24)13-6-4-3-5-7-13)19(25)29-11-17(23)21-15-9-8-14(22(26)27)10-16(15)28-2/h3-10,12H,11H2,1-2H3,(H,20,24)(H,21,23)/t12-/m0/s1
InChIKeyBMNJNVZZVQBECR-LBPRGKRZSA-N
XLogP1.90
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.90
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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326630
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571841
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588907
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309521
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate (CID 7571856) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
The InChIKey is BMNJNVZZVQBECR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-12(20-18(24)13-6-4-3-5-7-13)19(25)29-11-17(23)21-15-9-8-14(22(26)27)10-16(15)28-2/h3-10,12H,11H2,1-2H3,(H,20,24)(H,21,23)/t12-/m0/s1.
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate has a molecular weight of 401.38 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 7571856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).