3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid

C14H26N2O3 — CID 61010652

IUPAC3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C)C(=O)N1CCCCCC1
InChIInChI=1S/C14H26N2O3/c1-3-15(11-8-13(17)18)12(2)14(19)16-9-6-4-5-7-10-16/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyGRZIWGKHAMGHOF-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.57
Rot. Bonds6

About 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid

3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid (PubChem CID 61010652) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid
PubChem CID61010652
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C)C(=O)N1CCCCCC1
InChIInChI=1S/C14H26N2O3/c1-3-15(11-8-13(17)18)12(2)14(19)16-9-6-4-5-7-10-16/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyGRZIWGKHAMGHOF-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

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Related Compounds

2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one
CID 3064207
2-[3-aminopropyl(ethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 43137255
3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid
CID 60833031
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid
CID 55005650
2-[(3-amino-2-methylpropyl)-ethylamino]-1-(azepan-1-yl)propan-1-one
CID 54987810
3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329294
2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid
CID 79276444
3-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010078
2-[ethyl(2-hydroxyethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 82041151
2-[ethyl(pyrrolidin-2-ylmethyl)amino]-1-piperidin-1-ylpropan-1-one
CID 106615136
3-[ethyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 54899793
3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010359

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid (CID 61010652) is 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(C)C(=O)N1CCCCCC1.
What is the InChIKey of 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid?
The InChIKey is GRZIWGKHAMGHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-3-15(11-8-13(17)18)12(2)14(19)16-9-6-4-5-7-10-16/h12H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid?
3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic 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 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid is sourced from PubChem (CID 61010652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).