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

C23H35N2NaO3 — CID 174967996

IUPACsodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
SMILESCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.[H-].[Na+]
InChIInChI=1S/C23H34N2O3.Na.H/c1-2-3-4-5-6-7-8-9-10-15-22(26)25-21(23(27)28)16-18-17-24-20-14-12-11-13-19(18)20;;/h11-14,17,21,24H,2-10,15-16H2,1H3,(H,25,26)(H,27,28);;/q;+1;-1
InChIKeyGDLWLGWEWURADX-UHFFFAOYSA-N
MW410.53 g/mol
LogP2.32
Rot. Bonds14

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

sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride (PubChem CID 174967996) has the molecular formula C23H35N2NaO3 and a molecular weight of 410.53 g/mol. Its IUPAC name is sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride.

Molecular Properties

Compound Namesodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
PubChem CID174967996
Molecular FormulaC23H35N2NaO3
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Namesodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
SMILESCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.[H-].[Na+]
InChIInChI=1S/C23H34N2O3.Na.H/c1-2-3-4-5-6-7-8-9-10-15-22(26)25-21(23(27)28)16-18-17-24-20-14-12-11-13-19(18)20;;/h11-14,17,21,24H,2-10,15-16H2,1H3,(H,25,26)(H,27,28);;/q;+1;-1
InChIKeyGDLWLGWEWURADX-UHFFFAOYSA-N
XLogP2.32
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 52.32
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;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
(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;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride?
The IUPAC name of sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride (CID 174967996) is sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride.
What is the SMILES notation for sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride?
The canonical SMILES for sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride is CCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride?
The InChIKey is GDLWLGWEWURADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3.Na.H/c1-2-3-4-5-6-7-8-9-10-15-22(26)25-21(23(27)28)16-18-17-24-20-14-12-11-13-19(18)20;;/h11-14,17,21,24H,2-10,15-16H2,1H3,(H,25,26)(H,27,28);;/q;+1;-1.
What are the key properties of sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride?
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride has a molecular weight of 410.53 g/mol, XLogP of 2.32, 14 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride is sourced from PubChem (CID 174967996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).