5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid

C16H32N2O2 — CID 106805653

IUPAC5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCC(CCCN1CCCCCC1)(NC(C)C)C(=O)O
InChIInChI=1S/C16H32N2O2/c1-4-16(15(19)20,17-14(2)3)10-9-13-18-11-7-5-6-8-12-18/h14,17H,4-13H2,1-3H3,(H,19,20)
InChIKeyXCUXRWUQMMDMFV-UHFFFAOYSA-N
MW284.44 g/mol
LogP2.87
Rot. Bonds8

About 5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid

5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 106805653) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID106805653
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Name5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCC(CCCN1CCCCCC1)(NC(C)C)C(=O)O
InChIInChI=1S/C16H32N2O2/c1-4-16(15(19)20,17-14(2)3)10-9-13-18-11-7-5-6-8-12-18/h14,17H,4-13H2,1-3H3,(H,19,20)
InChIKeyXCUXRWUQMMDMFV-UHFFFAOYSA-N
XLogP2.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-(methylamino)-5-(4-propan-2-ylpiperidin-1-yl)pentanoic acid
CID 106806550
2-ethyl-5-(3-methylmorpholin-4-yl)-2-(propan-2-ylamino)pentanoic acid
CID 106805798
2,2-dimethyl-6-piperidin-1-ylhexanoic acid
CID 106713861
2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid;dihydrochloride
CID 142749169
5-tert-butylsulfanyl-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106807286
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethyl-2-(methylamino)pentanoic acid
CID 106805845
2-(cyclopropylamino)-2-ethyl-5-(4-methylazepan-1-yl)pentanoic acid
CID 106806245
5-(2-ethoxyethoxy)-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106806827
5-(2,2-difluoroethoxy)-2-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 106807136
(2R)-6-borono-2-(methylamino)-2-(2-piperidin-1-ylethyl)hexanoic acid
CID 71600432
5-[4-(dimethylamino)piperidin-1-yl]-2-ethyl-2-(methylamino)pentanoic acid
CID 106805828
2-ethyl-5-(4-ethyl-4-methylpiperidin-1-yl)-2-(methylamino)pentanoic acid
CID 106806196

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid (CID 106805653) is 5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid is CCC(CCCN1CCCCCC1)(NC(C)C)C(=O)O.
What is the InChIKey of 5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is XCUXRWUQMMDMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-4-16(15(19)20,17-14(2)3)10-9-13-18-11-7-5-6-8-12-18/h14,17H,4-13H2,1-3H3,(H,19,20).
What are the key properties of 5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid?
5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 284.44 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 106805653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).