5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid

C13H24N2O3 — CID 53211701

IUPAC5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCCN1CCCCCC1
InChIInChI=1S/C13H24N2O3/c16-12(6-5-7-13(17)18)14-8-11-15-9-3-1-2-4-10-15/h1-11H2,(H,14,16)(H,17,18)
InChIKeyBSHHMUCZHPHKJW-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.23
Rot. Bonds7

About 5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid

5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 53211701) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid
PubChem CID53211701
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCCN1CCCCCC1
InChIInChI=1S/C13H24N2O3/c16-12(6-5-7-13(17)18)14-8-11-15-9-3-1-2-4-10-15/h1-11H2,(H,14,16)(H,17,18)
InChIKeyBSHHMUCZHPHKJW-UHFFFAOYSA-N
XLogP1.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 43579827
N-[2-(azepan-1-yl)ethyl]-4-hydroxybutanamide
CID 79193390
N-(2-piperidin-1-ylethyl)pentanamide
CID 70962894
4-(methylamino)-N-(2-piperidin-1-ylethyl)butanamide;dihydrochloride
CID 119836634
4-(propan-2-ylamino)-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 60850954
2-[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]acetic acid
CID 53211349
4-[2-(azepan-1-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61241160
(E)-4-oxo-4-(2-piperidin-1-ylethylamino)but-2-enoic acid
CID 94229293
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167457689
3-oxo-N,N'-bis(2-pyrrolidin-1-ylethyl)pentanediamide
CID 20664926
2-[3-(azepan-1-yl)propanoylamino]acetic acid
CID 52983762
ethane;N-(2-piperidin-1-ylethyl)propanamide
CID 143432690

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid (CID 53211701) is 5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCCN1CCCCCC1.
What is the InChIKey of 5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid?
The InChIKey is BSHHMUCZHPHKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c16-12(6-5-7-13(17)18)14-8-11-15-9-3-1-2-4-10-15/h1-11H2,(H,14,16)(H,17,18).
What are the key properties of 5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid?
5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 53211701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).