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

C14H26N2O4 — CID 103981851

IUPAC2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
SMILESCC(NC1CCCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-10(12(17)18)15-11-6-5-8-16(9-7-11)13(19)20-14(2,3)4/h10-11,15H,5-9H2,1-4H3,(H,17,18)
InChIKeyIKMGRUKGRFALGP-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.84
Rot. Bonds3

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

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid (PubChem CID 103981851) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
PubChem CID103981851
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
SMILESCC(NC1CCCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-10(12(17)18)15-11-6-5-8-16(9-7-11)13(19)20-14(2,3)4/h10-11,15H,5-9H2,1-4H3,(H,17,18)
InChIKeyIKMGRUKGRFALGP-UHFFFAOYSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid with MolForge

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Related Compounds

tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate
CID 103981825
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid
CID 107255030
tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate
CID 103982165
tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
CID 103980373
tert-butyl 4-[[(1S)-1-cyclopentylethyl]amino]piperidine-1-carboxylate
CID 81389556
tert-butyl (4R)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
CID 99821438
tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
CID 99821439
tert-butyl 4-[(4-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103980484
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl 4-(1-cyclopropylethylamino)piperidine-1-carboxylate
CID 43652193
tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate
CID 113383770

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid?
The IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid (CID 103981851) is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid?
The canonical SMILES for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid is CC(NC1CCCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid?
The InChIKey is IKMGRUKGRFALGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-10(12(17)18)15-11-6-5-8-16(9-7-11)13(19)20-14(2,3)4/h10-11,15H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid?
2-[[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, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid is sourced from PubChem (CID 103981851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).