(3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H20N2O3S — CID 104895807

IUPAC(3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCSCCN(C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-16(7-8-21-2)15(20)17-10-12-6-4-3-5-11(12)9-13(17)14(18)19/h3-6,13H,7-10H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyHGFISEPFMNKIOJ-ZDUSSCGKSA-N
MW308.40 g/mol
LogP1.91
Rot. Bonds4

About (3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895807) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895807
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCSCCN(C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-16(7-8-21-2)15(20)17-10-12-6-4-3-5-11(12)9-13(17)14(18)19/h3-6,13H,7-10H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyHGFISEPFMNKIOJ-ZDUSSCGKSA-N
XLogP1.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767
(3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895781
(2S)-1-[methyl(2-methylsulfanylethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103955199
(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61194685
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
2-(3-methylsulfanylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63958574
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
5-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 115986418
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61196578
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3R)-2-[2-(dimethylamino)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188147

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895807) is (3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CSCCN(C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is HGFISEPFMNKIOJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-16(7-8-21-2)15(20)17-10-12-6-4-3-5-11(12)9-13(17)14(18)19/h3-6,13H,7-10H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).