3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid

C13H24N2O3 — CID 64895189

IUPAC3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid
SMILESCCCC1CCCN(C(=O)C(N)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-2-4-10-5-3-7-15(8-6-10)13(18)11(14)9-12(16)17/h10-11H,2-9,14H2,1H3,(H,16,17)
InChIKeyXRKKSTXSQKHZCS-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.22
Rot. Bonds5

About 3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid

3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid (PubChem CID 64895189) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid
PubChem CID64895189
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid
SMILESCCCC1CCCN(C(=O)C(N)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-2-4-10-5-3-7-15(8-6-10)13(18)11(14)9-12(16)17/h10-11H,2-9,14H2,1H3,(H,16,17)
InChIKeyXRKKSTXSQKHZCS-UHFFFAOYSA-N
XLogP1.22
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(3-propylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 119337251
(2S)-2-amino-1-(4-propylpiperidin-1-yl)hexan-1-one
CID 113304805
2-amino-1-(4-methylazepan-1-yl)pentan-1-one;hydrochloride
CID 119307771
4-amino-5-(4-ethylazepan-1-yl)-5-oxopentanoic acid
CID 64890724
3-[1-[(2S)-2-aminopentanoyl]piperidin-3-yl]butanoic acid
CID 103870704
4-amino-5-oxo-5-(3-propylpyrrolidin-1-yl)pentanoic acid
CID 113417412
2-amino-1-(3-methylpiperidin-1-yl)pentan-1-one
CID 43649995
N-[(1S)-1-cyclopentyl-2-oxo-2-[(4R)-4-propylazepan-1-yl]ethyl]acetamide
CID 97027395
3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid
CID 62215546
2-amino-1-(4-tert-butylazepan-1-yl)pentan-1-one;hydrochloride
CID 119326049
(2S)-2-amino-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 93318647
2-amino-1-(3-propylpyrrolidin-1-yl)butan-1-one
CID 115734204

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid (CID 64895189) is 3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid is CCCC1CCCN(C(=O)C(N)CC(=O)O)CC1.
What is the InChIKey of 3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid?
The InChIKey is XRKKSTXSQKHZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-4-10-5-3-7-15(8-6-10)13(18)11(14)9-12(16)17/h10-11H,2-9,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid?
3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid is sourced from PubChem (CID 64895189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).