(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid

C16H19NO4 — CID 61152254

IUPAC(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CC=CCC1
InChIInChI=1S/C16H19NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-2,6-9,12,14,18H,3-5,10H2,(H,17,19)(H,20,21)/t12?,14-/m0/s1
InChIKeyJWDLPWMHEUUUFK-PYMCNQPYSA-N
MW289.33 g/mol
LogP1.86
Rot. Bonds5

About (2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 61152254) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID61152254
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CC=CCC1
InChIInChI=1S/C16H19NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-2,6-9,12,14,18H,3-5,10H2,(H,17,19)(H,20,21)/t12?,14-/m0/s1
InChIKeyJWDLPWMHEUUUFK-PYMCNQPYSA-N
XLogP1.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785
(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid
CID 104905636
cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40729381
(2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
CID 146875903
(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid
CID 72936509
3-(4-hydroxyphenyl)-2-[[(3R)-piperidine-3-carbonyl]amino]propanoic acid
CID 81128319
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
CID 62213856
N-(1-hydroxy-3-phenylpropan-2-yl)cyclohex-3-ene-1-carboxamide
CID 63261072
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]cyclohex-3-ene-1-carboxamide
CID 107861462
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2R)-3-(4-hydroxyphenyl)-2-[(5-methyloxolane-3-carbonyl)amino]propanoic acid
CID 104979109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 61152254) is (2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CC=CCC1.
What is the InChIKey of (2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JWDLPWMHEUUUFK-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-2,6-9,12,14,18H,3-5,10H2,(H,17,19)(H,20,21)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 61152254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).