3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid

C13H26N2O2 — CID 63623597

IUPAC3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid
SMILESCCCNC(CN1CCCC(C)CC1)C(=O)O
InChIInChI=1S/C13H26N2O2/c1-3-7-14-12(13(16)17)10-15-8-4-5-11(2)6-9-15/h11-12,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyUBJVKZLKTFFVAG-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.56
Rot. Bonds6

About 3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid

3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid (PubChem CID 63623597) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid
PubChem CID63623597
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid
SMILESCCCNC(CN1CCCC(C)CC1)C(=O)O
InChIInChI=1S/C13H26N2O2/c1-3-7-14-12(13(16)17)10-15-8-4-5-11(2)6-9-15/h11-12,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyUBJVKZLKTFFVAG-UHFFFAOYSA-N
XLogP1.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylazepan-1-yl)-2-(propylamino)propan-1-ol
CID 64789180
3-[4-(2-methylpropyl)piperazin-1-yl]-2-(propylamino)propanoic acid
CID 62777105
2-acetamido-3-(4-methylpiperidin-1-yl)propanoic acid
CID 64581514
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propylamino)propanoic acid
CID 79945371
2-[3-(4-methylpiperidin-1-yl)propylamino]butanoic acid
CID 113292330
methyl 2-(methylamino)-3-(4-methylazepan-1-yl)propanoate
CID 63623762
ethyl 2-amino-3-(4-methylazepan-1-yl)propanoate
CID 63623582
2-(propylamino)-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanamide
CID 63009895
4-(4-methylazepan-1-yl)-2-(propylamino)butanenitrile
CID 63622118
(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107566997
2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid
CID 63928067
methyl 3-(4-tert-butylpiperidin-1-yl)-2-(propylamino)propanoate
CID 62089886

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid?
The IUPAC name of 3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid (CID 63623597) is 3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid is CCCNC(CN1CCCC(C)CC1)C(=O)O.
What is the InChIKey of 3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid?
The InChIKey is UBJVKZLKTFFVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-3-7-14-12(13(16)17)10-15-8-4-5-11(2)6-9-15/h11-12,14H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid?
3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid is sourced from PubChem (CID 63623597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).