3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid

C14H26N2O4 — CID 103980886

IUPAC3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(NCCC(=O)O)CC1
InChIInChI=1S/C14H26N2O4/c1-14(2,3)20-13(19)16-9-4-5-11(7-10-16)15-8-6-12(17)18/h11,15H,4-10H2,1-3H3,(H,17,18)
InChIKeyCTINILOZXHBGMP-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.84
Rot. Bonds4

About 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid

3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid (PubChem CID 103980886) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
PubChem CID103980886
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(NCCC(=O)O)CC1
InChIInChI=1S/C14H26N2O4/c1-14(2,3)20-13(19)16-9-4-5-11(7-10-16)15-8-6-12(17)18/h11,15H,4-10H2,1-3H3,(H,17,18)
InChIKeyCTINILOZXHBGMP-UHFFFAOYSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid with MolForge

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Related Compounds

tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate
CID 89193788
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid
CID 107255030
tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate
CID 103981761
tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate
CID 106336109
tert-butyl 4-(2-acetamidoethylamino)piperidine-1-carboxylate
CID 43652168
tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
CID 99853636
tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate
CID 99853627
tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate
CID 113361554
tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate
CID 103982646
tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate
CID 106172140
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103981851
tert-butyl (3S)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311882

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid (CID 103980886) is 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid is CC(C)(C)OC(=O)N1CCCC(NCCC(=O)O)CC1.
What is the InChIKey of 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid?
The InChIKey is CTINILOZXHBGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-14(2,3)20-13(19)16-9-4-5-11(7-10-16)15-8-6-12(17)18/h11,15H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid?
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid is sourced from PubChem (CID 103980886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).