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

C16H30N2O2 — CID 63928067

IUPAC2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid
SMILESCCCNC(CN1CCCC(C)CC1)(C(=O)O)C1CC1
InChIInChI=1S/C16H30N2O2/c1-3-9-17-16(15(19)20,14-6-7-14)12-18-10-4-5-13(2)8-11-18/h13-14,17H,3-12H2,1-2H3,(H,19,20)
InChIKeyDYQPDXUNMJWFFS-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.34
Rot. Bonds7

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

2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid (PubChem CID 63928067) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid
PubChem CID63928067
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid
SMILESCCCNC(CN1CCCC(C)CC1)(C(=O)O)C1CC1
InChIInChI=1S/C16H30N2O2/c1-3-9-17-16(15(19)20,14-6-7-14)12-18-10-4-5-13(2)8-11-18/h13-14,17H,3-12H2,1-2H3,(H,19,20)
InChIKeyDYQPDXUNMJWFFS-UHFFFAOYSA-N
XLogP2.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-2-(ethylamino)-3-(4-methylazepan-1-yl)propanoic acid
CID 63927458
2-cyclopropyl-2-(propylamino)-3-pyrrolidin-1-ylpropanoic acid
CID 63907207
2-cyclopropyl-3-(4-ethyl-3-methylpiperazin-1-yl)-2-(propylamino)propanoic acid
CID 63927663
methyl 2-cyclopropyl-2-(methylamino)-3-(4-methylazepan-1-yl)propanoate
CID 63927664
2-cyclopropyl-2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanoic acid
CID 63926841
2-cyclopropyl-2-(methylamino)-3-(4-propylpiperidin-1-yl)propanoic acid
CID 63927012
methyl 2-cyclopropyl-3-(4-methoxypiperidin-1-yl)-2-(propylamino)propanoate
CID 63909725
2-cyclopropyl-2-(ethylamino)-3-(4-ethylpiperazin-1-yl)propanoic acid
CID 63905754
2-cyclopropyl-3-(4-methylcyclohexyl)oxy-2-(propylamino)propanoic acid
CID 63920746
2-cyclopropyl-3-[4-(dimethylamino)piperidin-1-yl]-2-(ethylamino)propanoic acid
CID 63910516
2-cyclopropyl-3-(4-methoxypiperidin-1-yl)-2-(propylamino)propanamide
CID 63910704
2-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)-2-(ethylamino)propanoic acid
CID 63905545

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid?
The IUPAC name of 2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid (CID 63928067) is 2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid?
The canonical SMILES for 2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid is CCCNC(CN1CCCC(C)CC1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid?
The InChIKey is DYQPDXUNMJWFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-3-9-17-16(15(19)20,14-6-7-14)12-18-10-4-5-13(2)8-11-18/h13-14,17H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid?
2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid has a molecular weight of 282.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(4-methylazepan-1-yl)-2-(propylamino)propanoic acid is sourced from PubChem (CID 63928067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).