4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid

C14H26N2O3 — CID 55005650

IUPAC4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid
SMILESCC(C(=O)N1CCCCCC1)N(C)CCCC(=O)O
InChIInChI=1S/C14H26N2O3/c1-12(15(2)9-7-8-13(17)18)14(19)16-10-5-3-4-6-11-16/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyMODVKDAGYNVOSF-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.57
Rot. Bonds6

About 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid

4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid (PubChem CID 55005650) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid
PubChem CID55005650
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid
SMILESCC(C(=O)N1CCCCCC1)N(C)CCCC(=O)O
InChIInChI=1S/C14H26N2O3/c1-12(15(2)9-7-8-13(17)18)14(19)16-10-5-3-4-6-11-16/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyMODVKDAGYNVOSF-UHFFFAOYSA-N
XLogP1.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid with MolForge

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Related Compounds

2-[2-hydroxyethyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 60683953
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010652
3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911103
3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid
CID 60833031
N,N-dimethyl-2-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]acetamide
CID 78809290
2-[(3-amino-4-methylpentyl)-methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 81491160
2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1-piperidin-1-ylpropan-1-one
CID 61018825
3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid
CID 119912257
4-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]butanoic acid
CID 54925850
2-[methyl-[(4-methylphenyl)methyl]amino]-1-piperidin-1-ylpropan-1-one
CID 78786460
2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one
CID 3064207

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid?
The IUPAC name of 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid (CID 55005650) is 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid is CC(C(=O)N1CCCCCC1)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid?
The InChIKey is MODVKDAGYNVOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-12(15(2)9-7-8-13(17)18)14(19)16-10-5-3-4-6-11-16/h12H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid?
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid has a molecular weight of 270.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid is sourced from PubChem (CID 55005650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).