(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C31H48N2O3 — CID 171117064

IUPAC(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C31H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h9-10,19-22,25,29,32H,2-8,11-18,23-24H2,1H3,(H,33,34)(H,35,36)/b10-9-/t29-/m0/s1
InChIKeyFLDHPYDJRXQOHA-FGCCJYTBSA-N
MW496.74 g/mol
LogP8.10
Rot. Bonds21

About (2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 171117064) has the molecular formula C31H48N2O3 and a molecular weight of 496.74 g/mol. Its IUPAC name is (2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID171117064
Molecular FormulaC31H48N2O3
Molecular Weight496.74 g/mol
Exact Mass496.37
IUPAC Name(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C31H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h9-10,19-22,25,29,32H,2-8,11-18,23-24H2,1H3,(H,33,34)(H,35,36)/b10-9-/t29-/m0/s1
InChIKeyFLDHPYDJRXQOHA-FGCCJYTBSA-N
XLogP8.10
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 54399451
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
3-(5-chloro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid
CID 57252882
3-(5-fluoro-1H-indol-3-yl)-2-(octadec-9-enoylamino)propanoic acid
CID 70499115
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid
CID 175917614
(2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 22824833

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 171117064) is (2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FLDHPYDJRXQOHA-FGCCJYTBSA-N. The full InChI is InChI=1S/C31H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h9-10,19-22,25,29,32H,2-8,11-18,23-24H2,1H3,(H,33,34)(H,35,36)/b10-9-/t29-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 496.74 g/mol, XLogP of 8.10, 21 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 171117064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).