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

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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).