(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid

C25H39NO5 — CID 171116762

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(29)26-21(25(30)31)18-20-16-17-22(27)23(28)19-20/h7-8,16-17,19,21,27-28H,2-6,9-15,18H2,1H3,(H,26,29)(H,30,31)/b8-7-/t21-/m0/s1
InChIKeyQWFANRHYEMGOMV-NJRZHNRPSA-N
MW433.59 g/mol
LogP5.47
Rot. Bonds17

About (2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid (PubChem CID 171116762) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid
PubChem CID171116762
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(29)26-21(25(30)31)18-20-16-17-22(27)23(28)19-20/h7-8,16-17,19,21,27-28H,2-6,9-15,18H2,1H3,(H,26,29)(H,30,31)/b8-7-/t21-/m0/s1
InChIKeyQWFANRHYEMGOMV-NJRZHNRPSA-N
XLogP5.47
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 171116777
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
CID 160842704
CID 160842704
3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
CID 52918176
aminoazanide;[5-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-5-oxopentyl]azanide;yttrium
CID 168967575
2-(octadec-9-enoylamino)butanoic acid
CID 85040613

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid (CID 171116762) is (2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid is CCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid?
The InChIKey is QWFANRHYEMGOMV-NJRZHNRPSA-N. The full InChI is InChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(29)26-21(25(30)31)18-20-16-17-22(27)23(28)19-20/h7-8,16-17,19,21,27-28H,2-6,9-15,18H2,1H3,(H,26,29)(H,30,31)/b8-7-/t21-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid?
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid has a molecular weight of 433.59 g/mol, XLogP of 5.47, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid is sourced from PubChem (CID 171116762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).