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

C19H19N3O5 — CID 119165927

IUPAC2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c23-18(21-16(19(24)25)10-12-4-2-1-3-5-12)13-6-9-15(20-14-7-8-14)17(11-13)22(26)27/h1-6,9,11,14,16,20H,7-8,10H2,(H,21,23)(H,24,25)
InChIKeyVLAVZAFXALRQKK-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.59
Rot. Bonds8

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

2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid (PubChem CID 119165927) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid
PubChem CID119165927
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c23-18(21-16(19(24)25)10-12-4-2-1-3-5-12)13-6-9-15(20-14-7-8-14)17(11-13)22(26)27/h1-6,9,11,14,16,20H,7-8,10H2,(H,21,23)(H,24,25)
InChIKeyVLAVZAFXALRQKK-UHFFFAOYSA-N
XLogP2.59
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.59
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

3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219095
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
4-(cyclopropylamino)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 25414595
4-(cyclopropylamino)-3-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51332433
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid
CID 119202056
4-(cyclopropylamino)-N-[2-(diethylamino)-2-phenylethyl]-3-nitrobenzamide
CID 24659100

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid (CID 119165927) is 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VLAVZAFXALRQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-18(21-16(19(24)25)10-12-4-2-1-3-5-12)13-6-9-15(20-14-7-8-14)17(11-13)22(26)27/h1-6,9,11,14,16,20H,7-8,10H2,(H,21,23)(H,24,25).
What are the key properties of 2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid?
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 369.38 g/mol, XLogP of 2.59, 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]-3-phenylpropanoic acid is sourced from PubChem (CID 119165927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).