3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid

C16H13Cl2N3O5 — CID 154805254

IUPAC3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC(Cc1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C16H13Cl2N3O5/c17-10-5-9(6-11(18)8-10)7-14(15(22)23)20-16(24)19-12-1-3-13(4-2-12)21(25)26/h1-6,8,14H,7H2,(H,22,23)(H2,19,20,24)
InChIKeyUEVKAFQZWRLCIX-UHFFFAOYSA-N
MW398.20 g/mol
LogP3.72
Rot. Bonds6

About 3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid

3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 154805254) has the molecular formula C16H13Cl2N3O5 and a molecular weight of 398.20 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID154805254
Molecular FormulaC16H13Cl2N3O5
Molecular Weight398.20 g/mol
Exact Mass397.02
IUPAC Name3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC(Cc1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C16H13Cl2N3O5/c17-10-5-9(6-11(18)8-10)7-14(15(22)23)20-16(24)19-12-1-3-13(4-2-12)21(25)26/h1-6,8,14H,7H2,(H,22,23)(H2,19,20,24)
InChIKeyUEVKAFQZWRLCIX-UHFFFAOYSA-N
XLogP3.72
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906
1-[(3-chlorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 78786561
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 3874172
(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
(2R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829672
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107812033
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid (CID 154805254) is 3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid is O=C(Nc1ccc([N+](=O)[O-])cc1)NC(Cc1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is UEVKAFQZWRLCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O5/c17-10-5-9(6-11(18)8-10)7-14(15(22)23)20-16(24)19-12-1-3-13(4-2-12)21(25)26/h1-6,8,14H,7H2,(H,22,23)(H2,19,20,24).
What are the key properties of 3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid?
3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid has a molecular weight of 398.20 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 154805254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).