(3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid

C12H19N3O3 — CID 140998206

IUPAC(3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid
SMILESCC(C)C[C@H](c1ncc[nH]1)C(CC(N)=O)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-7(2)5-8(11-14-3-4-15-11)9(12(17)18)6-10(13)16/h3-4,7-9H,5-6H2,1-2H3,(H2,13,16)(H,14,15)(H,17,18)/t8-,9?/m0/s1
InChIKeyWJTRQHADXXKRRC-IENPIDJESA-N
MW253.30 g/mol
LogP1.12
Rot. Bonds7

About (3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid

(3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid (PubChem CID 140998206) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid
PubChem CID140998206
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid
SMILESCC(C)C[C@H](c1ncc[nH]1)C(CC(N)=O)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-7(2)5-8(11-14-3-4-15-11)9(12(17)18)6-10(13)16/h3-4,7-9H,5-6H2,1-2H3,(H2,13,16)(H,14,15)(H,17,18)/t8-,9?/m0/s1
InChIKeyWJTRQHADXXKRRC-IENPIDJESA-N
XLogP1.12
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

12-Imidazolyldodecanoic acid
CID 454103
9-(1H-imidazol-2-yl)nonanoic acid
CID 454104
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CID 12870348
8-(1H-imidazol-2-yl)octanoic acid
CID 54224671
methyl 2-(1H-imidazol-2-ylmethylcarbamoyl)cyclopentane-1-carboxylate
CID 75499270
trans-3-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]cyclohexanecarboxamide
CID 91770212
7-(1H-Imidazol-2-yl)-heptanoic acid; hydrochloride
CID 12870347
(1R,3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-(1H-imidazol-2-yl)cyclopentane-1-carboxylic acid
CID 9927710
6-(1H-imidazol-2-yl)hexanoic acid
CID 20078677
3-ethyl-2-(1H-imidazole-2-carbonyl)octanoic acid
CID 22925034
11-(1H-imidazol-2-yl)undecanoic acid
CID 53764936
2-(1H-imidazol-2-yl)octanoic acid
CID 53910401

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid?
The IUPAC name of (3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid (CID 140998206) is (3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid.
What is the SMILES notation for (3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid?
The canonical SMILES for (3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid is CC(C)C[C@H](c1ncc[nH]1)C(CC(N)=O)C(=O)O.
What is the InChIKey of (3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid?
The InChIKey is WJTRQHADXXKRRC-IENPIDJESA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(2)5-8(11-14-3-4-15-11)9(12(17)18)6-10(13)16/h3-4,7-9H,5-6H2,1-2H3,(H2,13,16)(H,14,15)(H,17,18)/t8-,9?/m0/s1.
What are the key properties of (3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid?
(3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-amino-2-oxoethyl)-3-(1H-imidazol-2-yl)-5-methylhexanoic acid is sourced from PubChem (CID 140998206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).