2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid

C19H26N2O5 — CID 70547240

IUPAC2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CCN1CCCCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C19H26N2O5/c22-17(23)11-13-21-12-5-4-8-15(18(21)24)20-16(19(25)26)10-9-14-6-2-1-3-7-14/h1-3,6-7,15-16,20H,4-5,8-13H2,(H,22,23)(H,25,26)
InChIKeyFDLLZMUOLCLTSL-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.52
Rot. Bonds9

About 2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid

2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid (PubChem CID 70547240) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid
PubChem CID70547240
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CCN1CCCCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C19H26N2O5/c22-17(23)11-13-21-12-5-4-8-15(18(21)24)20-16(19(25)26)10-9-14-6-2-1-3-7-14/h1-3,6-7,15-16,20H,4-5,8-13H2,(H,22,23)(H,25,26)
InChIKeyFDLLZMUOLCLTSL-UHFFFAOYSA-N
XLogP1.52
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid
CID 54440962
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524
3-[(3S)-2-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]propanoic acid
CID 57132142
ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753
7-[(1-carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
CID 146160118
2-[[1-(2-carboxyethyl)-2-oxo-3,4-dihydroquinolin-3-yl]amino]-4-phenylbutanoic acid
CID 70448850
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 23322742
(2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid
CID 67865885
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
(3R,9aR)-6-[[(1S)-1-carboxy-3-phenylpropyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 101076145
(3R,6S,9aS)-6-[(1-carboxy-3-phenylpropyl)amino]-1,1,5-trioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 70453811

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid (CID 70547240) is 2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid is O=C(O)CCN1CCCCC(NC(CCc2ccccc2)C(=O)O)C1=O.
What is the InChIKey of 2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid?
The InChIKey is FDLLZMUOLCLTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c22-17(23)11-13-21-12-5-4-8-15(18(21)24)20-16(19(25)26)10-9-14-6-2-1-3-7-14/h1-3,6-7,15-16,20H,4-5,8-13H2,(H,22,23)(H,25,26).
What are the key properties of 2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid?
2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid has a molecular weight of 362.43 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 70547240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).