sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid

C20H36N3NaO3 — CID 174767613

IUPACsodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.[H-].[Na+]
InChIInChI=1S/C20H35N3O3.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(24)23-18(20(25)26)14-17-15-21-16-22-17;;/h15-16,18H,2-14H2,1H3,(H,21,22)(H,23,24)(H,25,26);;/q;+1;-1/t18-;;/m0../s1
InChIKeyDKEBAEXMHYPKSE-NTEVMMBTSA-N
MW389.52 g/mol
LogP1.34
Rot. Bonds16

About sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid

sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid (PubChem CID 174767613) has the molecular formula C20H36N3NaO3 and a molecular weight of 389.52 g/mol. Its IUPAC name is sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid.

Molecular Properties

Compound Namesodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
PubChem CID174767613
Molecular FormulaC20H36N3NaO3
Molecular Weight389.52 g/mol
Exact Mass389.27
IUPAC Namesodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.[H-].[Na+]
InChIInChI=1S/C20H35N3O3.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(24)23-18(20(25)26)14-17-15-21-16-22-17;;/h15-16,18H,2-14H2,1H3,(H,21,22)(H,23,24)(H,25,26);;/q;+1;-1/t18-;;/m0../s1
InChIKeyDKEBAEXMHYPKSE-NTEVMMBTSA-N
XLogP1.34
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2R)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
CID 135239989
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116846
3-(1H-imidazol-5-yl)-2-[[(E)-tetracos-15-enoyl]amino]propanoic acid
CID 156963109
(2S)-3-(1H-imidazol-5-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 171776534
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 175700106
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 175723616
(2S)-2-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175700107
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 171116841
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid?
The IUPAC name of sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid (CID 174767613) is sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid.
What is the SMILES notation for sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid?
The canonical SMILES for sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid is CCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid?
The InChIKey is DKEBAEXMHYPKSE-NTEVMMBTSA-N. The full InChI is InChI=1S/C20H35N3O3.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(24)23-18(20(25)26)14-17-15-21-16-22-17;;/h15-16,18H,2-14H2,1H3,(H,21,22)(H,23,24)(H,25,26);;/q;+1;-1/t18-;;/m0../s1.
What are the key properties of sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid?
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid has a molecular weight of 389.52 g/mol, XLogP of 1.34, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid is sourced from PubChem (CID 174767613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).