(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide

C13H25N3O2 — CID 82959424

IUPAC(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CCCCCC1
InChIInChI=1S/C13H25N3O2/c1-10(2)12(14)13(18)15-9-11(17)16-7-5-3-4-6-8-16/h10,12H,3-9,14H2,1-2H3,(H,15,18)/t12-/m0/s1
InChIKeyJNYBHAVXCIJIIF-LBPRGKRZSA-N
MW255.36 g/mol
LogP0.49
Rot. Bonds4

About (2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide (PubChem CID 82959424) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide
PubChem CID82959424
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CCCCCC1
InChIInChI=1S/C13H25N3O2/c1-10(2)12(14)13(18)15-9-11(17)16-7-5-3-4-6-8-16/h10,12H,3-9,14H2,1-2H3,(H,15,18)/t12-/m0/s1
InChIKeyJNYBHAVXCIJIIF-LBPRGKRZSA-N
XLogP0.49
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962022
(2S)-2-amino-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962160
(2S)-2-amino-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82961583
(2S)-2-amino-N-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 82963766
2-methyl-3-oxo-3-[(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 114898939
1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid
CID 82964102
(2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide
CID 82963322
3-amino-N-(2-oxo-2-piperidin-1-ylethyl)butanamide
CID 115738358
(2S)-2-amino-N-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962109
2-methyl-3-oxo-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 114898938
2-amino-3-methyl-N-(2-piperidin-1-ylpropyl)butanamide
CID 54899691
(2S)-2-amino-3-methyl-N-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]butanamide
CID 102743749

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide (CID 82959424) is (2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)N1CCCCCC1.
What is the InChIKey of (2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is JNYBHAVXCIJIIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-10(2)12(14)13(18)15-9-11(17)16-7-5-3-4-6-8-16/h10,12H,3-9,14H2,1-2H3,(H,15,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 255.36 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82959424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).