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

C15H20N2O3S — CID 44588803

IUPAC(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCSCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-21-7-6-12(16)14(18)17-9-11-5-3-2-4-10(11)8-13(17)15(19)20/h2-5,12-13H,6-9,16H2,1H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyGKKWATNABMFDIF-STQMWFEESA-N
MW308.40 g/mol
LogP1.10
Rot. Bonds5

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

(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 44588803) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID44588803
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCSCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-21-7-6-12(16)14(18)17-9-11-5-3-2-4-10(11)8-13(17)15(19)20/h2-5,12-13H,6-9,16H2,1H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyGKKWATNABMFDIF-STQMWFEESA-N
XLogP1.10
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 44588803) is (3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CSCC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is GKKWATNABMFDIF-STQMWFEESA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21-7-6-12(16)14(18)17-9-11-5-3-2-4-10(11)8-13(17)15(19)20/h2-5,12-13H,6-9,16H2,1H3,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 44588803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).