(2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one

C13H26N2O2 — CID 107404240

IUPAC(2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C13H26N2O2/c1-10(2)9-11(14)12(16)15-7-4-5-13(3,17)6-8-15/h10-11,17H,4-9,14H2,1-3H3/t11-,13?/m0/s1
InChIKeyCPQSKMXCHADVMZ-AMGKYWFPSA-N
MW242.36 g/mol
LogP1.12
Rot. Bonds3

About (2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one

(2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one (PubChem CID 107404240) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one
PubChem CID107404240
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name(2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C13H26N2O2/c1-10(2)9-11(14)12(16)15-7-4-5-13(3,17)6-8-15/h10-11,17H,4-9,14H2,1-3H3/t11-,13?/m0/s1
InChIKeyCPQSKMXCHADVMZ-AMGKYWFPSA-N
XLogP1.12
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one
CID 119042678
(4-Hydroxy-4-methylazepan-1-yl)-[5-(trifluoromethyl)piperidin-2-yl]methanone
CID 107404726
(2S)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one
CID 112737773
2-Amino-3,3,3-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropan-1-one
CID 113955137
(2S)-2-amino-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide
CID 58248933
2-amino-N-(3-hydroxy-3-methylbutyl)-4-methylpentanamide
CID 76714656
(2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-hydroxy-4-methylpentanamide
CID 89750599
(2S)-4-hydroxy-4-methyl-2-(methylamino)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
CID 90131315
2-amino-N-[(4-hydroxy-1-methylazepan-4-yl)methyl]acetamide
CID 143049101
2-Amino-4-methyl-1-(4-methylazepan-1-yl)pentan-1-one
CID 63625275
(2S,3S)-2-amino-3-methyl-1-(4-methylazepan-1-yl)pentan-1-one
CID 63625446
(2S)-2-amino-3-methyl-1-(4-methylazepan-1-yl)pentan-1-one
CID 63626859

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one (CID 107404240) is (2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one is CC(C)C[C@H](N)C(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of (2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one?
The InChIKey is CPQSKMXCHADVMZ-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10(2)9-11(14)12(16)15-7-4-5-13(3,17)6-8-15/h10-11,17H,4-9,14H2,1-3H3/t11-,13?/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one?
(2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one has a molecular weight of 242.36 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one is sourced from PubChem (CID 107404240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).