4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid

C14H28N2O2 — CID 63030294

IUPAC4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CCN1CCCCCCC1)C(=O)O
InChIInChI=1S/C14H28N2O2/c1-12(2)15-13(14(17)18)8-11-16-9-6-4-3-5-7-10-16/h12-13,15H,3-11H2,1-2H3,(H,17,18)
InChIKeyLXAYEDCACSEMOU-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.09
Rot. Bonds6

About 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid

4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid (PubChem CID 63030294) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid
PubChem CID63030294
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CCN1CCCCCCC1)C(=O)O
InChIInChI=1S/C14H28N2O2/c1-12(2)15-13(14(17)18)8-11-16-9-6-4-3-5-7-10-16/h12-13,15H,3-11H2,1-2H3,(H,17,18)
InChIKeyLXAYEDCACSEMOU-UHFFFAOYSA-N
XLogP2.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate
CID 63027769
4-(2,6-dimethylmorpholin-4-yl)-2-(propan-2-ylamino)butanoic acid
CID 63028379
4-(azepan-1-yl)-2-(cyclopropylamino)butanoic acid
CID 55145645
2-methyl-4-piperidin-1-ylbutanamide
CID 23061678
5-(azepan-1-yl)-2-methylpentanoic acid
CID 104686956
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-piperidin-1-ylbutanoic acid
CID 139534274
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanamide
CID 63055271
2-methyl-5-pyrrolidin-1-ylpentanoic acid
CID 104686947
methyl 4-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)butanoate
CID 55144289
2-hydroxy-4-piperidin-1-ylbutanoic acid
CID 107841705
2-(propan-2-ylamino)-4-(4-propan-2-ylpiperazin-1-yl)butanamide
CID 55145462
2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid
CID 52983772

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid (CID 63030294) is 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid is CC(C)NC(CCN1CCCCCCC1)C(=O)O.
What is the InChIKey of 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid?
The InChIKey is LXAYEDCACSEMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-12(2)15-13(14(17)18)8-11-16-9-6-4-3-5-7-10-16/h12-13,15H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid?
4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid has a molecular weight of 256.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 63030294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).