(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid

C33H54N2O3 — CID 171117069

IUPAC(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38)/t31-/m0/s1
InChIKeyWRICHPYVFWPKNP-HKBQPEDESA-N
MW526.81 g/mol
LogP9.10
Rot. Bonds24

About (2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 171117069) has the molecular formula C33H54N2O3 and a molecular weight of 526.81 g/mol. Its IUPAC name is (2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID171117069
Molecular FormulaC33H54N2O3
Molecular Weight526.81 g/mol
Exact Mass526.41
IUPAC Name(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38)/t31-/m0/s1
InChIKeyWRICHPYVFWPKNP-HKBQPEDESA-N
XLogP9.10
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
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)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 54399451
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
2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 122376498
(4S)-4-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 57111977

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid (CID 171117069) is (2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is WRICHPYVFWPKNP-HKBQPEDESA-N. The full InChI is InChI=1S/C33H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h21-24,27,31,34H,2-20,25-26H2,1H3,(H,35,36)(H,37,38)/t31-/m0/s1.
What are the key properties of (2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 526.81 g/mol, XLogP of 9.10, 24 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 171117069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).