(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate

C18H17N3O8 — CID 173439423

IUPAC(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
SMILESCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O8/c1-12(17(22)28-10-13-2-6-15(7-3-13)20(24)25)19-18(23)29-11-14-4-8-16(9-5-14)21(26)27/h2-9,12H,10-11H2,1H3,(H,19,23)
InChIKeyLJLXLCVAJPYGRH-UHFFFAOYSA-N
MW403.35 g/mol
LogP2.86
Rot. Bonds8

About (4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate

(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate (PubChem CID 173439423) has the molecular formula C18H17N3O8 and a molecular weight of 403.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
PubChem CID173439423
Molecular FormulaC18H17N3O8
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Name(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
SMILESCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O8/c1-12(17(22)28-10-13-2-6-15(7-3-13)20(24)25)19-18(23)29-11-14-4-8-16(9-5-14)21(26)27/h2-9,12H,10-11H2,1H3,(H,19,23)
InChIKeyLJLXLCVAJPYGRH-UHFFFAOYSA-N
XLogP2.86
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate 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

methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842104
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate (CID 173439423) is (4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate is CC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate?
The InChIKey is LJLXLCVAJPYGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O8/c1-12(17(22)28-10-13-2-6-15(7-3-13)20(24)25)19-18(23)29-11-14-4-8-16(9-5-14)21(26)27/h2-9,12H,10-11H2,1H3,(H,19,23).
What are the key properties of (4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate?
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate has a molecular weight of 403.35 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate is sourced from PubChem (CID 173439423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).