2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid

C20H32N2O5 — CID 70086491

IUPAC2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1coc(CCC2CCCCC2)n1)C(=O)O
InChIInChI=1S/C20H32N2O5/c1-13(2)10-16(20(25)26)21-11-15(19(23)24)17-12-27-18(22-17)9-8-14-6-4-3-5-7-14/h12-16,21H,3-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyXQWRKQQWNAWYLR-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.44
Rot. Bonds11

About 2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid

2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 70086491) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID70086491
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1coc(CCC2CCCCC2)n1)C(=O)O
InChIInChI=1S/C20H32N2O5/c1-13(2)10-16(20(25)26)21-11-15(19(23)24)17-12-27-18(22-17)9-8-14-6-4-3-5-7-14/h12-16,21H,3-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyXQWRKQQWNAWYLR-UHFFFAOYSA-N
XLogP3.44
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-(2-cyclohexylethylamino)-4-methylpentanoic acid
CID 122037122
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933
2-[[2-carboxy-2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid
CID 70088003
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylpentanoic acid
CID 78976455
2-[[2-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085119
2-[[2-carboxy-2-(4-pyrrol-1-ylphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70084937
2-(2-cyclopentylethylcarbamoylamino)-4-methylpentanoic acid
CID 61205392
2-(2-cyclopentylethyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374693
2-[[2-carboxy-2-[5-(2-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid
CID 70088032
(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid
CID 122037109
2-(cyclohexylsulfonylamino)-4-methylpentanoic acid
CID 61065990
(2S)-2-(cyclohexylsulfonylamino)-4-methylpentanoic acid
CID 61155518

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 70086491) is 2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NCC(C(=O)O)c1coc(CCC2CCCCC2)n1)C(=O)O.
What is the InChIKey of 2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is XQWRKQQWNAWYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-13(2)10-16(20(25)26)21-11-15(19(23)24)17-12-27-18(22-17)9-8-14-6-4-3-5-7-14/h12-16,21H,3-11H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 380.49 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-2-[2-(2-cyclohexylethyl)-1,3-oxazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70086491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).