3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid

C20H21N3O5 — CID 119219095

IUPAC3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H21N3O5/c1-12(20(25)26)18(13-5-3-2-4-6-13)22-19(24)14-7-10-16(21-15-8-9-15)17(11-14)23(27)28/h2-7,10-12,15,18,21H,8-9H2,1H3,(H,22,24)(H,25,26)
InChIKeyQTKZQSHWXGDNCC-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.36
Rot. Bonds8

About 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid

3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119219095) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID119219095
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H21N3O5/c1-12(20(25)26)18(13-5-3-2-4-6-13)22-19(24)14-7-10-16(21-15-8-9-15)17(11-14)23(27)28/h2-7,10-12,15,18,21H,8-9H2,1H3,(H,22,24)(H,25,26)
InChIKeyQTKZQSHWXGDNCC-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid
CID 119165927
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 55943106
4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 24659100
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide
CID 9141880
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657645
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid (CID 119219095) is 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid is CC(C(=O)O)C(NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is QTKZQSHWXGDNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12(20(25)26)18(13-5-3-2-4-6-13)22-19(24)14-7-10-16(21-15-8-9-15)17(11-14)23(27)28/h2-7,10-12,15,18,21H,8-9H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid?
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 383.40 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119219095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).