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

C20H21N3O5 — CID 119202056

IUPAC2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H21N3O5/c1-2-20(19(25)26,14-6-4-3-5-7-14)22-18(24)13-8-11-16(21-15-9-10-15)17(12-13)23(27)28/h3-8,11-12,15,21H,2,9-10H2,1H3,(H,22,24)(H,25,26)
InChIKeyOTPSLYAFPGDPOG-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.29
Rot. Bonds8

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

2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid (PubChem CID 119202056) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid
PubChem CID119202056
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H21N3O5/c1-2-20(19(25)26,14-6-4-3-5-7-14)22-18(24)13-8-11-16(21-15-9-10-15)17(12-13)23(27)28/h3-8,11-12,15,21H,2,9-10H2,1H3,(H,22,24)(H,25,26)
InChIKeyOTPSLYAFPGDPOG-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51332433
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 24659100
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595
4-(cyclopropylamino)-3-nitro-N-pyridin-2-ylbenzamide
CID 17405597
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid
CID 119165927
4-(cyclopropylamino)-N'-(4-ethoxybenzoyl)-3-nitrobenzohydrazide
CID 9160811
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219095
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid?
The IUPAC name of 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid (CID 119202056) is 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid is CCC(NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid?
The InChIKey is OTPSLYAFPGDPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-2-20(19(25)26,14-6-4-3-5-7-14)22-18(24)13-8-11-16(21-15-9-10-15)17(12-13)23(27)28/h3-8,11-12,15,21H,2,9-10H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid?
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid has a molecular weight of 383.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid is sourced from PubChem (CID 119202056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).