[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C27H27N3O8 — CID 5180802

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H27N3O8/c1-18(25(31)28-22-16-21(30(34)35)13-14-24(22)36-2)38-26(32)23(15-19-9-5-3-6-10-19)29-27(33)37-17-20-11-7-4-8-12-20/h3-14,16,18,23H,15,17H2,1-2H3,(H,28,31)(H,29,33)
InChIKeyIHQNKKHDJHRLSX-UHFFFAOYSA-N
MW521.53 g/mol
LogP4.01
Rot. Bonds11

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 5180802) has the molecular formula C27H27N3O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID5180802
Molecular FormulaC27H27N3O8
Molecular Weight521.53 g/mol
Exact Mass521.18
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H27N3O8/c1-18(25(31)28-22-16-21(30(34)35)13-14-24(22)36-2)38-26(32)23(15-19-9-5-3-6-10-19)29-27(33)37-17-20-11-7-4-8-12-20/h3-14,16,18,23H,15,17H2,1-2H3,(H,28,31)(H,29,33)
InChIKeyIHQNKKHDJHRLSX-UHFFFAOYSA-N
XLogP4.01
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
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 [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)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

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324312
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 8753853
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxybutanoate
CID 7555560
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3556149
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
tert-butyl N-[1-(2-methoxy-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108767395
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 2593684
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 5180802) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is IHQNKKHDJHRLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O8/c1-18(25(31)28-22-16-21(30(34)35)13-14-24(22)36-2)38-26(32)23(15-19-9-5-3-6-10-19)29-27(33)37-17-20-11-7-4-8-12-20/h3-14,16,18,23H,15,17H2,1-2H3,(H,28,31)(H,29,33).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 521.53 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 5180802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).