(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid

C17H18N2O4 — CID 135183756

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1cccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c1
InChIInChI=1S/C17H18N2O4/c1-11-3-2-4-13(9-11)18-17(23)19-15(16(21)22)10-12-5-7-14(20)8-6-12/h2-9,15,20H,10H2,1H3,(H,21,22)(H2,18,19,23)/t15-/m0/s1
InChIKeyCLOYFSDWXPPMTI-HNNXBMFYSA-N
MW314.34 g/mol
LogP2.52
Rot. Bonds5

About (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid (PubChem CID 135183756) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
PubChem CID135183756
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1cccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c1
InChIInChI=1S/C17H18N2O4/c1-11-3-2-4-13(9-11)18-17(23)19-15(16(21)22)10-12-5-7-14(20)8-6-12/h2-9,15,20H,10H2,1H3,(H,21,22)(H2,18,19,23)/t15-/m0/s1
InChIKeyCLOYFSDWXPPMTI-HNNXBMFYSA-N
XLogP2.52
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018483
N-(3,3-diphenylpropyl)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanamide
CID 42696561
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 77250264
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid
CID 167978342
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid (CID 135183756) is (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid is Cc1cccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid?
The InChIKey is CLOYFSDWXPPMTI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-3-2-4-13(9-11)18-17(23)19-15(16(21)22)10-12-5-7-14(20)8-6-12/h2-9,15,20H,10H2,1H3,(H,21,22)(H2,18,19,23)/t15-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 135183756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).