methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate

C14H26N2O3 — CID 124572172

IUPACmethyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C)N1CC[C@@H](C)C[C@@H](C)C1
InChIInChI=1S/C14H26N2O3/c1-10-5-6-16(9-11(2)7-10)12(3)14(18)15-8-13(17)19-4/h10-12H,5-9H2,1-4H3,(H,15,18)/t10-,11-,12+/m1/s1
InChIKeyQGCGQDCTDKFIJT-UTUOFQBUSA-N
MW270.37 g/mol
LogP1.03
Rot. Bonds4

About methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate

methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate (PubChem CID 124572172) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate
PubChem CID124572172
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Namemethyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C)N1CC[C@@H](C)C[C@@H](C)C1
InChIInChI=1S/C14H26N2O3/c1-10-5-6-16(9-11(2)7-10)12(3)14(18)15-8-13(17)19-4/h10-12H,5-9H2,1-4H3,(H,15,18)/t10-,11-,12+/m1/s1
InChIKeyQGCGQDCTDKFIJT-UTUOFQBUSA-N
XLogP1.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-2-(3-methylpyrrolidin-1-yl)propanamide
CID 130606422
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-prop-2-enylpropanamide
CID 94444756
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(2-methoxyethyl)propanamide
CID 115302045
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 26495308
dimethyl 2-(4-methylpiperidin-1-yl)butanedioate
CID 18801785
1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 55150446
3-(3,5-dimethylpiperidin-1-yl)-2-methylbutanehydrazide
CID 79409641
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-(3-methylbutyl)propanamide
CID 78963745
N-(3-methoxypropyl)-2-[3-methyl-4-(methylamino)piperidin-1-yl]propanamide
CID 114499096
2-(3,5-dimethylpiperidin-1-yl)-N-(methylcarbamoyl)propanamide
CID 51170713
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 25466162
2-[3-(2-aminoethyl)pyrrolidin-1-yl]-N-ethylpropanamide
CID 114802683

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate (CID 124572172) is methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](C)N1CC[C@@H](C)C[C@@H](C)C1.
What is the InChIKey of methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate?
The InChIKey is QGCGQDCTDKFIJT-UTUOFQBUSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10-5-6-16(9-11(2)7-10)12(3)14(18)15-8-13(17)19-4/h10-12H,5-9H2,1-4H3,(H,15,18)/t10-,11-,12+/m1/s1.
What are the key properties of methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate?
methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate has a molecular weight of 270.37 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(3R,5S)-3,5-dimethylazepan-1-yl]propanoyl]amino]acetate is sourced from PubChem (CID 124572172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).