2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid

C16H14Cl2N2O3 — CID 4032418

IUPAC2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H14Cl2N2O3/c17-11-7-12(18)9-13(8-11)19-16(23)20-14(15(21)22)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2,(H,21,22)(H2,19,20,23)
InChIKeyKOVPFIKRATYAOA-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.81
Rot. Bonds5

About 2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid

2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 4032418) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID4032418
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H14Cl2N2O3/c17-11-7-12(18)9-13(8-11)19-16(23)20-14(15(21)22)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2,(H,21,22)(H2,19,20,23)
InChIKeyKOVPFIKRATYAOA-UHFFFAOYSA-N
XLogP3.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 142875212
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 3810031
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716230
3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 154805254
(2S)-2-[[2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 27154407

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid (CID 4032418) is 2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid is O=C(Nc1cc(Cl)cc(Cl)c1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is KOVPFIKRATYAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c17-11-7-12(18)9-13(8-11)19-16(23)20-14(15(21)22)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2,(H,21,22)(H2,19,20,23).
What are the key properties of 2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid?
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 353.21 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 4032418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).