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

C20H22N2O3 — CID 122022103

IUPAC4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1Cc2ccccc2CC1c1ccccc1
InChIInChI=1S/C20H22N2O3/c23-19(24)11-6-12-21-20(25)22-14-17-10-5-4-9-16(17)13-18(22)15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2,(H,21,25)(H,23,24)
InChIKeyRRPXPWKCDSNZEC-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.36
Rot. Bonds5

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

4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid (PubChem CID 122022103) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
PubChem CID122022103
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1Cc2ccccc2CC1c1ccccc1
InChIInChI=1S/C20H22N2O3/c23-19(24)11-6-12-21-20(25)22-14-17-10-5-4-9-16(17)13-18(22)15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2,(H,21,25)(H,23,24)
InChIKeyRRPXPWKCDSNZEC-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122021569
4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122023249
3-[(2-phenylazetidine-1-carbonyl)amino]propanoic acid
CID 122019325
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
CID 62230506
4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid
CID 122022893
4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571
4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021682
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021512
4-[(3-phenyl-2-azaspiro[3.5]nonane-2-carbonyl)amino]butanoic acid
CID 122021796
2-(3-methylsulfanylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63958574
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212

Frequently Asked Questions

What is the IUPAC name of 4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid (CID 122022103) is 4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)N1Cc2ccccc2CC1c1ccccc1.
What is the InChIKey of 4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The InChIKey is RRPXPWKCDSNZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(24)11-6-12-21-20(25)22-14-17-10-5-4-9-16(17)13-18(22)15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2,(H,21,25)(H,23,24).
What are the key properties of 4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122022103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).