(2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid

C29H44N2O3 — CID 52922061

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h9-10,17-20,23,27,30H,2-8,11-16,21-22H2,1H3,(H,31,32)(H,33,34)/b10-9-/t27-/m0/s1
InChIKeyXAKJNQLDKZLAKM-ZDQMOETHSA-N
MW468.68 g/mol
LogP7.32
Rot. Bonds19

About (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid (PubChem CID 52922061) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
PubChem CID52922061
Molecular FormulaC29H44N2O3
Molecular Weight468.68 g/mol
Exact Mass468.34
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h9-10,17-20,23,27,30H,2-8,11-16,21-22H2,1H3,(H,31,32)(H,33,34)/b10-9-/t27-/m0/s1
InChIKeyXAKJNQLDKZLAKM-ZDQMOETHSA-N
XLogP7.32
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.32
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid (CID 52922061) is (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?
The InChIKey is XAKJNQLDKZLAKM-ZDQMOETHSA-N. The full InChI is InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h9-10,17-20,23,27,30H,2-8,11-16,21-22H2,1H3,(H,31,32)(H,33,34)/b10-9-/t27-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid has a molecular weight of 468.68 g/mol, XLogP of 7.32, 19 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid is sourced from PubChem (CID 52922061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).