(3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H24N2O4 — CID 129414644

IUPAC(3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)N[C@H](CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C22H24N2O4/c1-14-7-9-16(10-8-14)19(23-15(2)25)12-21(26)24-13-18-6-4-3-5-17(18)11-20(24)22(27)28/h3-10,19-20H,11-13H2,1-2H3,(H,23,25)(H,27,28)/t19-,20-/m1/s1
InChIKeyYLPJKYNZZUJIBR-WOJBJXKFSA-N
MW380.44 g/mol
LogP2.60
Rot. Bonds5

About (3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 129414644) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID129414644
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)N[C@H](CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C22H24N2O4/c1-14-7-9-16(10-8-14)19(23-15(2)25)12-21(26)24-13-18-6-4-3-5-17(18)11-20(24)22(27)28/h3-10,19-20H,11-13H2,1-2H3,(H,23,25)(H,27,28)/t19-,20-/m1/s1
InChIKeyYLPJKYNZZUJIBR-WOJBJXKFSA-N
XLogP2.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(3-ethyl-4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195713
N-[1-(4-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 51194749
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
N-[3-(4-hydroxypiperidin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 110883945
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
N-[3-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 46817528
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61196578
(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61186839
(2R)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371259
2-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 3332611
2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61182388

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 129414644) is (3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(=O)N[C@H](CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O)c1ccc(C)cc1.
What is the InChIKey of (3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YLPJKYNZZUJIBR-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-7-9-16(10-8-14)19(23-15(2)25)12-21(26)24-13-18-6-4-3-5-17(18)11-20(24)22(27)28/h3-10,19-20H,11-13H2,1-2H3,(H,23,25)(H,27,28)/t19-,20-/m1/s1.
What are the key properties of (3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(3R)-3-acetamido-3-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 129414644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).