3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid

C20H22N2O3 — CID 122018056

IUPAC3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCc2ccccc2C1Cc1ccccc1
InChIInChI=1S/C20H22N2O3/c23-19(24)10-12-21-20(25)22-13-11-16-8-4-5-9-17(16)18(22)14-15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H,21,25)(H,23,24)
InChIKeyJSRWNYMQMZYKTR-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.01
Rot. Bonds5

About 3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid

3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid (PubChem CID 122018056) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
PubChem CID122018056
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCc2ccccc2C1Cc1ccccc1
InChIInChI=1S/C20H22N2O3/c23-19(24)10-12-21-20(25)22-13-11-16-8-4-5-9-17(16)18(22)14-15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H,21,25)(H,23,24)
InChIKeyJSRWNYMQMZYKTR-UHFFFAOYSA-N
XLogP3.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one
CID 97248519
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99704618
(5S)-5-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidin-2-one
CID 97248620
3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 166256570
(1R)-1-ethyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96549151
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-imidazol-5-yl)propan-1-one
CID 124621445
3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018001
N-[[(1R)-2-benzoyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 1357331
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone
CID 124626452
4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122021973
3-[(2-phenylazetidine-1-carbonyl)amino]propanoic acid
CID 122019325
2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 62274870

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid (CID 122018056) is 3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)N1CCc2ccccc2C1Cc1ccccc1.
What is the InChIKey of 3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
The InChIKey is JSRWNYMQMZYKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(24)10-12-21-20(25)22-13-11-16-8-4-5-9-17(16)18(22)14-15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H,21,25)(H,23,24).
What are the key properties of 3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122018056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).