(3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C19H20N2O3 — CID 44588753

IUPAC(3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C19H20N2O3/c20-16(10-13-6-2-1-3-7-13)18(22)21-12-15-9-5-4-8-14(15)11-17(21)19(23)24/h1-9,16-17H,10-12,20H2,(H,23,24)/t16-,17-/m0/s1
InChIKeyWKIZQVBFUYSDIG-IRXDYDNUSA-N
MW324.38 g/mol
LogP1.59
Rot. Bonds4

About (3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 44588753) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID44588753
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C19H20N2O3/c20-16(10-13-6-2-1-3-7-13)18(22)21-12-15-9-5-4-8-14(15)11-17(21)19(23)24/h1-9,16-17H,10-12,20H2,(H,23,24)/t16-,17-/m0/s1
InChIKeyWKIZQVBFUYSDIG-IRXDYDNUSA-N
XLogP1.59
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

Quinapril
CID 54892
Quinapril Hydrochloride
CID 54891
Quinaprilat
CID 107994
L-Phenylalanyl-L-phenylalanine
CID 6993090
Sch 32615
CID 5486715
(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
CID 2733226
2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5494385
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
CID 95489
(3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 712398
2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 570005
(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 664088

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 44588753) is (3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WKIZQVBFUYSDIG-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H20N2O3/c20-16(10-13-6-2-1-3-7-13)18(22)21-12-15-9-5-4-8-14(15)11-17(21)19(23)24/h1-9,16-17H,10-12,20H2,(H,23,24)/t16-,17-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 44588753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).