2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid

C16H14F2N2O4 — CID 142875212

IUPAC2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(Nc1cc(F)c(O)c(F)c1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H14F2N2O4/c17-11-7-10(8-12(18)14(11)21)19-16(24)20-13(15(22)23)6-9-4-2-1-3-5-9/h1-5,7-8,13,21H,6H2,(H,22,23)(H2,19,20,24)
InChIKeyHMLRMGVTYODVOV-UHFFFAOYSA-N
MW336.29 g/mol
LogP2.49
Rot. Bonds5

About 2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid

2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 142875212) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is 2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID142875212
Molecular FormulaC16H14F2N2O4
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(Nc1cc(F)c(O)c(F)c1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H14F2N2O4/c17-11-7-10(8-12(18)14(11)21)19-16(24)20-13(15(22)23)6-9-4-2-1-3-5-9/h1-5,7-8,13,21H,6H2,(H,22,23)(H2,19,20,24)
InChIKeyHMLRMGVTYODVOV-UHFFFAOYSA-N
XLogP2.49
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
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
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
CID 947568
(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-phenylpropanoate
CID 7623387
2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid
CID 61199623
2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 3810031

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid (CID 142875212) is 2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid is O=C(Nc1cc(F)c(O)c(F)c1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is HMLRMGVTYODVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4/c17-11-7-10(8-12(18)14(11)21)19-16(24)20-13(15(22)23)6-9-4-2-1-3-5-9/h1-5,7-8,13,21H,6H2,(H,22,23)(H2,19,20,24).
What are the key properties of 2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 336.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 142875212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).