(2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide

C15H29N3O2 — CID 82962022

IUPAC(2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C15H29N3O2/c1-11(2)13(16)14(20)17-10-12(19)18-8-5-6-15(3,4)7-9-18/h11,13H,5-10,16H2,1-4H3,(H,17,20)/t13-/m0/s1
InChIKeyVAFMSRGXBCVFOC-ZDUSSCGKSA-N
MW283.42 g/mol
LogP1.12
Rot. Bonds4

About (2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide (PubChem CID 82962022) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide
PubChem CID82962022
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name(2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C15H29N3O2/c1-11(2)13(16)14(20)17-10-12(19)18-8-5-6-15(3,4)7-9-18/h11,13H,5-10,16H2,1-4H3,(H,17,20)/t13-/m0/s1
InChIKeyVAFMSRGXBCVFOC-ZDUSSCGKSA-N
XLogP1.12
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82959424
1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid
CID 82964102
(2S)-2-amino-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962160
(2S)-2-amino-3-methyl-N-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]butanamide
CID 102743749
(2S)-2-amino-N-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 82963766
(2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide
CID 82963322
(2S)-2-amino-N-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962109
(2S)-2-amino-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82961583
2-(cyclopropylmethylamino)-1-(4,4-dimethylazepan-1-yl)ethanone
CID 65280938
2-amino-1-(4,4-dimethylpiperidin-1-yl)-3-methylbutan-1-one
CID 62930579
(2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one
CID 65281035
(2S)-2-amino-N-[2-(3,3-dimethylmorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide
CID 82961533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide (CID 82962022) is (2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)N1CCCC(C)(C)CC1.
What is the InChIKey of (2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is VAFMSRGXBCVFOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-11(2)13(16)14(20)17-10-12(19)18-8-5-6-15(3,4)7-9-18/h11,13H,5-10,16H2,1-4H3,(H,17,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 283.42 g/mol, XLogP of 1.12, 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-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82962022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).