(2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid

C16H27N3O2 — CID 53464327

IUPAC(2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
SMILESCC1CCC(n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1
InChIInChI=1S/C16H27N3O2/c1-12-4-6-15(7-5-12)19-10-14(18-11-19)9-13(16(20)21)3-2-8-17/h10-13,15H,2-9,17H2,1H3,(H,20,21)/t12?,13-,15?/m0/s1
InChIKeyAEHFUSPLVGWEEP-OWYJLGKBSA-N
MW293.41 g/mol
LogP2.62
Rot. Bonds7

About (2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid

(2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid (PubChem CID 53464327) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
PubChem CID53464327
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
SMILESCC1CCC(n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1
InChIInChI=1S/C16H27N3O2/c1-12-4-6-15(7-5-12)19-10-14(18-11-19)9-13(16(20)21)3-2-8-17/h10-13,15H,2-9,17H2,1H3,(H,20,21)/t12?,13-,15?/m0/s1
InChIKeyAEHFUSPLVGWEEP-OWYJLGKBSA-N
XLogP2.62
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid (CID 53464327) is (2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid is CC1CCC(n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1.
What is the InChIKey of (2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid?
The InChIKey is AEHFUSPLVGWEEP-OWYJLGKBSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12-4-6-15(7-5-12)19-10-14(18-11-19)9-13(16(20)21)3-2-8-17/h10-13,15H,2-9,17H2,1H3,(H,20,21)/t12?,13-,15?/m0/s1.
What are the key properties of (2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid?
(2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid has a molecular weight of 293.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid is sourced from PubChem (CID 53464327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).