3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid

C20H21N3O5 — CID 120541436

IUPAC3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1)C(=O)O
InChIInChI=1S/C20H21N3O5/c1-12(20(25)26)10-13-2-5-16(6-3-13)22-19(24)14-4-9-17(21-15-7-8-15)18(11-14)23(27)28/h2-6,9,11-12,15,21H,7-8,10H2,1H3,(H,22,24)(H,25,26)
InChIKeyLFPFZAWHNNEABF-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.68
Rot. Bonds8

About 3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid

3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 120541436) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID120541436
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1)C(=O)O
InChIInChI=1S/C20H21N3O5/c1-12(20(25)26)10-13-2-5-16(6-3-13)22-19(24)14-4-9-17(21-15-7-8-15)18(11-14)23(27)28/h2-6,9,11-12,15,21H,7-8,10H2,1H3,(H,22,24)(H,25,26)
InChIKeyLFPFZAWHNNEABF-UHFFFAOYSA-N
XLogP3.68
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid
CID 119165927
4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657645
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196636
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219095

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid (CID 120541436) is 3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is LFPFZAWHNNEABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12(20(25)26)10-13-2-5-16(6-3-13)22-19(24)14-4-9-17(21-15-7-8-15)18(11-14)23(27)28/h2-6,9,11-12,15,21H,7-8,10H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid?
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 383.40 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).