(2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid

C16H22N2O2S — CID 135737069

IUPAC(2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](/N=C1\NC(C)(C)Cc2ccccc21)C(=O)O
InChIInChI=1S/C16H22N2O2S/c1-16(2)10-11-6-4-5-7-12(11)14(18-16)17-13(15(19)20)8-9-21-3/h4-7,13H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyZMGKDFXVKGOIRI-CYBMUJFWSA-N
MW306.43 g/mol
LogP2.56
Rot. Bonds5

About (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid (PubChem CID 135737069) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid
PubChem CID135737069
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](/N=C1\NC(C)(C)Cc2ccccc21)C(=O)O
InChIInChI=1S/C16H22N2O2S/c1-16(2)10-11-6-4-5-7-12(11)14(18-16)17-13(15(19)20)8-9-21-3/h4-7,13H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyZMGKDFXVKGOIRI-CYBMUJFWSA-N
XLogP2.56
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-3-methylpentanoic acid
CID 135737075
(2S,3R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-3-methylpentanoic acid
CID 135761187
methyl 2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]acetate;hydrochloride
CID 135446741
2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid
CID 154929034
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135794826
2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
CID 70606122
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-prop-2-ynylbutanamide
CID 135711276
cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135736574
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide
CID 135687294
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide
CID 136699000
[2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135736564
(2S)-2-[(5-amino-2-ethyl-2-methylfuran-3-ylidene)amino]-4-methylsulfanylbutanoic acid
CID 101490543

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid (CID 135737069) is (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](/N=C1\NC(C)(C)Cc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZMGKDFXVKGOIRI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-16(2)10-11-6-4-5-7-12(11)14(18-16)17-13(15(19)20)8-9-21-3/h4-7,13H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 306.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 135737069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).