3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid

C19H20N2O3 — CID 122018861

IUPAC3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C19H20N2O3/c22-18(23)8-10-20-19(24)21-11-9-15-6-7-16(12-17(15)13-21)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,20,24)(H,22,23)
InChIKeyCUXZHMKEFKPLHC-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.90
Rot. Bonds4

About 3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid

3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid (PubChem CID 122018861) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
PubChem CID122018861
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C19H20N2O3/c22-18(23)8-10-20-19(24)21-11-9-15-6-7-16(12-17(15)13-21)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,20,24)(H,22,23)
InChIKeyCUXZHMKEFKPLHC-UHFFFAOYSA-N
XLogP2.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid
CID 119367184
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022954
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid
CID 120614459
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
CID 119349582
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
N-(2,2-diphenylethyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71940924
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 119360066

Frequently Asked Questions

What is the IUPAC name of 3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid (CID 122018861) is 3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)N1CCc2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of 3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
The InChIKey is CUXZHMKEFKPLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-18(23)8-10-20-19(24)21-11-9-15-6-7-16(12-17(15)13-21)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,20,24)(H,22,23).
What are the key properties of 3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122018861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).