CID 131864768

C11H18N2NaO3 — CID 131864768

IUPAC—
SMILESCC[C@@H](C(=O)O)[C@H](CO)Cc1cncn1C.[Na]
InChIInChI=1S/C11H18N2O3.Na/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2;/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16);/t8-,10+;/m0./s1
InChIKeyHYQGSWXNDDMWSO-KXNXZCPBSA-N
MW249.27 g/mol
LogP0.30
Rot. Bonds6

About CID 131864768

CID 131864768 (PubChem CID 131864768) has the molecular formula C11H18N2NaO3 and a molecular weight of 249.27 g/mol.

Molecular Properties

Compound NameCID 131864768
PubChem CID131864768
Molecular FormulaC11H18N2NaO3
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name—
SMILESCC[C@@H](C(=O)O)[C@H](CO)Cc1cncn1C.[Na]
InChIInChI=1S/C11H18N2O3.Na/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2;/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16);/t8-,10+;/m0./s1
InChIKeyHYQGSWXNDDMWSO-KXNXZCPBSA-N
XLogP0.30
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-[3-(trideuteriomethyl)imidazol-4-yl]butanoic acid
CID 162640869
(2S,3S,4S,5R,6S)-6-[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171379143
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
CID 170650389
1-methyl-5-[(2S)-2-methylbutyl]imidazole
CID 89173757
tert-butyl 4-[(1S)-1-[3-[[(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoyl]oxymethyl]-2-methylphenyl]ethyl]imidazole-1-carboxylate
CID 170650396
(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
CID 83193799
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
1-(3-methylimidazol-4-yl)butan-2-amine
CID 55254956
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
CID 57324363

Frequently Asked Questions

What is the IUPAC name of CID 131864768?
The IUPAC name of CID 131864768 (CID 131864768) is not available.
What is the SMILES notation for CID 131864768?
The canonical SMILES for CID 131864768 is CC[C@@H](C(=O)O)[C@H](CO)Cc1cncn1C.[Na].
What is the InChIKey of CID 131864768?
The InChIKey is HYQGSWXNDDMWSO-KXNXZCPBSA-N. The full InChI is InChI=1S/C11H18N2O3.Na/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2;/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16);/t8-,10+;/m0./s1.
What are the key properties of CID 131864768?
CID 131864768 has a molecular weight of 249.27 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131864768 is sourced from PubChem (CID 131864768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).