2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid

C14H26N2O3 — CID 82043040

IUPAC2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(C)(C)CN1CCCCCC1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-11(12(17)18)15-13(19)14(2,3)10-16-8-6-4-5-7-9-16/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyVWOQLFUTMWJDET-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.48
Rot. Bonds5

About 2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid

2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid (PubChem CID 82043040) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
PubChem CID82043040
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(C)(C)CN1CCCCCC1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-11(12(17)18)15-13(19)14(2,3)10-16-8-6-4-5-7-9-16/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyVWOQLFUTMWJDET-UHFFFAOYSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid
CID 82042271
3-(azocan-1-yl)-2,2-dimethylpropanehydrazide
CID 79627677
4-(azepan-1-yl)-3,3-dimethylbutan-2-one
CID 59854594
3-(azetidin-1-yl)-2,2-dimethylpropanoic acid
CID 66588470
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953860
(2S)-2-(piperidine-1-carbonylamino)propanoic acid
CID 945005
2-(2-piperidin-1-ylethylamino)propanoic acid
CID 43467348
2,2-dimethyl-3-(4-propan-2-ylazepan-1-yl)propanehydrazide
CID 79631643
(2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid
CID 119370307
2-cyclopropyl-3-piperidin-1-yl-2-(propan-2-ylamino)propanoic acid
CID 63908091
2-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]propanoic acid
CID 63209066
2-[[3-[2-hydroxyethyl(methyl)amino]-2,2-dimethylpropanoyl]amino]propanoic acid
CID 82041814

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid (CID 82043040) is 2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid is CC(NC(=O)C(C)(C)CN1CCCCCC1)C(=O)O.
What is the InChIKey of 2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid?
The InChIKey is VWOQLFUTMWJDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-11(12(17)18)15-13(19)14(2,3)10-16-8-6-4-5-7-9-16/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid?
2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid has a molecular weight of 270.37 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 82043040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).