1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid

C16H22N2O3 — CID 64561727

IUPAC1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid
SMILESNC(CC(=O)N1CCCCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C16H22N2O3/c17-13(12-7-3-1-4-8-12)11-15(19)18-10-6-2-5-9-14(18)16(20)21/h1,3-4,7-8,13-14H,2,5-6,9-11,17H2,(H,20,21)
InChIKeyJDKOOQDLSMYYFC-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.93
Rot. Bonds4

About 1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid

1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid (PubChem CID 64561727) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid
PubChem CID64561727
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid
SMILESNC(CC(=O)N1CCCCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C16H22N2O3/c17-13(12-7-3-1-4-8-12)11-15(19)18-10-6-2-5-9-14(18)16(20)21/h1,3-4,7-8,13-14H,2,5-6,9-11,17H2,(H,20,21)
InChIKeyJDKOOQDLSMYYFC-UHFFFAOYSA-N
XLogP1.93
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
1-(3-amino-3-phenylpropanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60953494
(3R)-3-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124700162
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788
(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124702264
3-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119952236
(3R)-1-(3-amino-3-phenylpropanoyl)piperidine-3-carboxylic acid
CID 81120276
(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031
1-(3-aminobutanoyl)piperidine-2-carboxylic acid
CID 61156814
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride
CID 119951018
(3R)-3-amino-1-[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-phenylpropan-1-one
CID 125146845

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid (CID 64561727) is 1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid is NC(CC(=O)N1CCCCCC1C(=O)O)c1ccccc1.
What is the InChIKey of 1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid?
The InChIKey is JDKOOQDLSMYYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-13(12-7-3-1-4-8-12)11-15(19)18-10-6-2-5-9-14(18)16(20)21/h1,3-4,7-8,13-14H,2,5-6,9-11,17H2,(H,20,21).
What are the key properties of 1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid?
1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64561727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).