sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid

C19H27N2NaO3 — CID 175251451

IUPACsodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
SMILESCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.[H-].[Na+]
InChIInChI=1S/C19H26N2O3.Na.H/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16;;/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24);;/q;+1;-1/t17-;;/m0../s1
InChIKeyJTNZYGOEOWLYHN-RMRYJAPISA-N
MW354.43 g/mol
LogP0.76
Rot. Bonds10

About sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid

sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid (PubChem CID 175251451) has the molecular formula C19H27N2NaO3 and a molecular weight of 354.43 g/mol. Its IUPAC name is sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid.

Molecular Properties

Compound Namesodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
PubChem CID175251451
Molecular FormulaC19H27N2NaO3
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Namesodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
SMILESCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.[H-].[Na+]
InChIInChI=1S/C19H26N2O3.Na.H/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16;;/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24);;/q;+1;-1/t17-;;/m0../s1
InChIKeyJTNZYGOEOWLYHN-RMRYJAPISA-N
XLogP0.76
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.76
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

sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(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 sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid?
The IUPAC name of sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid (CID 175251451) is sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid.
What is the SMILES notation for sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid?
The canonical SMILES for sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid is CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid?
The InChIKey is JTNZYGOEOWLYHN-RMRYJAPISA-N. The full InChI is InChI=1S/C19H26N2O3.Na.H/c1-2-3-4-5-6-11-18(22)21-17(19(23)24)12-14-13-20-16-10-8-7-9-15(14)16;;/h7-10,13,17,20H,2-6,11-12H2,1H3,(H,21,22)(H,23,24);;/q;+1;-1/t17-;;/m0../s1.
What are the key properties of sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid?
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid has a molecular weight of 354.43 g/mol, XLogP of 0.76, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid is sourced from PubChem (CID 175251451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).