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

C16H30N2O4 — CID 107255030

IUPAC4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid
SMILESCC(CCC(=O)O)NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O4/c1-12(7-8-14(19)20)17-13-6-5-10-18(11-9-13)15(21)22-16(2,3)4/h12-13,17H,5-11H2,1-4H3,(H,19,20)
InChIKeyQLNFBPCMNNZKJQ-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.62
Rot. Bonds5

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

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid (PubChem CID 107255030) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid
PubChem CID107255030
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid
SMILESCC(CCC(=O)O)NC1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O4/c1-12(7-8-14(19)20)17-13-6-5-10-18(11-9-13)15(21)22-16(2,3)4/h12-13,17H,5-11H2,1-4H3,(H,19,20)
InChIKeyQLNFBPCMNNZKJQ-UHFFFAOYSA-N
XLogP2.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
CID 103980373
tert-butyl 4-(4-hydroxybutan-2-ylamino)piperidine-1-carboxylate
CID 79692176
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103980886
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103981851
tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate
CID 103982165
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
tert-butyl 4-(1-pyrrolidin-2-ylpropan-2-ylamino)azepane-1-carboxylate
CID 107255060
tert-butyl 4-[1-(cyclohexylamino)propan-2-ylamino]piperidine-1-carboxylate
CID 69113828
tert-butyl 3-[1-(dimethylamino)propan-2-ylamino]piperidine-1-carboxylate
CID 82944881
tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate
CID 103981825
tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate
CID 113383770
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid?
The IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid (CID 107255030) is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid.
What is the SMILES notation for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid?
The canonical SMILES for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid is CC(CCC(=O)O)NC1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid?
The InChIKey is QLNFBPCMNNZKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-12(7-8-14(19)20)17-13-6-5-10-18(11-9-13)15(21)22-16(2,3)4/h12-13,17H,5-11H2,1-4H3,(H,19,20).
What are the key properties of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid?
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid has a molecular weight of 314.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]pentanoic acid is sourced from PubChem (CID 107255030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).