(2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid

C24H37NO4 — CID 71418043

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid
SMILESCCCCCCCCCCCCC=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(27)25-22(24(28)29)19-20-15-17-21(26)18-16-20/h13-18,22,26H,2-12,19H2,1H3,(H,25,27)(H,28,29)/t22-/m0/s1
InChIKeyKCMHEERQAOYHEB-QFIPXVFZSA-N
MW403.56 g/mol
LogP5.37
Rot. Bonds16

About (2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid (PubChem CID 71418043) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid
PubChem CID71418043
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid
SMILESCCCCCCCCCCCCC=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(27)25-22(24(28)29)19-20-15-17-21(26)18-16-20/h13-18,22,26H,2-12,19H2,1H3,(H,25,27)(H,28,29)/t22-/m0/s1
InChIKeyKCMHEERQAOYHEB-QFIPXVFZSA-N
XLogP5.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
CID 6709944
2-[[(E)-undec-2-enoyl]amino]pentanedioic acid
CID 90258065
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid
CID 171116762
2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 44593985
3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
CID 174832653
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 171116777
(2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 163190346
methyl 2-(4,6-dimethyldodeca-2,4-dienoylamino)-3-(4-hydroxyphenyl)propanoate
CID 72772561
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid (CID 71418043) is (2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid is CCCCCCCCCCCCC=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid?
The InChIKey is KCMHEERQAOYHEB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(27)25-22(24(28)29)19-20-15-17-21(26)18-16-20/h13-18,22,26H,2-12,19H2,1H3,(H,25,27)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid has a molecular weight of 403.56 g/mol, XLogP of 5.37, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid is sourced from PubChem (CID 71418043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).