2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid

C17H18N2O4 — CID 23018453

IUPAC2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H18N2O4/c20-14-8-6-12(7-9-14)10-15(16(21)22)19-17(23)18-11-13-4-2-1-3-5-13/h1-9,15,20H,10-11H2,(H,21,22)(H2,18,19,23)
InChIKeyJXNVYJHWKFLINE-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.89
Rot. Bonds6

About 2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid

2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 23018453) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID23018453
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H18N2O4/c20-14-8-6-12(7-9-14)10-15(16(21)22)19-17(23)18-11-13-4-2-1-3-5-13/h1-9,15,20H,10-11H2,(H,21,22)(H2,18,19,23)
InChIKeyJXNVYJHWKFLINE-UHFFFAOYSA-N
XLogP1.89
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 115408106
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
CID 947568
(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905925
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 70500330
(2R)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 26896563

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 23018453) is 2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid is O=C(NCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JXNVYJHWKFLINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-14-8-6-12(7-9-14)10-15(16(21)22)19-17(23)18-11-13-4-2-1-3-5-13/h1-9,15,20H,10-11H2,(H,21,22)(H2,18,19,23).
What are the key properties of 2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 314.34 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 23018453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).