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

C14H17NO5S — CID 124576096

IUPAC(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC[C@H](C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C14H17NO5S/c1-9(21(2,19)20)13(16)15-8-11-6-4-3-5-10(11)7-12(15)14(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)/t9-,12-/m1/s1
InChIKeyOJXRRDTVTDXRMX-BXKDBHETSA-N
MW311.36 g/mol
LogP0.46
Rot. Bonds3

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

(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 124576096) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID124576096
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC[C@H](C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C14H17NO5S/c1-9(21(2,19)20)13(16)15-8-11-6-4-3-5-10(11)7-12(15)14(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)/t9-,12-/m1/s1
InChIKeyOJXRRDTVTDXRMX-BXKDBHETSA-N
XLogP0.46
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895614
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61196578
2-[2-(thiophen-2-ylsulfonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196202
(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 124576096) is (3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C[C@H](C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O)S(C)(=O)=O.
What is the InChIKey of (3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OJXRRDTVTDXRMX-BXKDBHETSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-9(21(2,19)20)13(16)15-8-11-6-4-3-5-10(11)7-12(15)14(17)18/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)/t9-,12-/m1/s1.
What are the key properties of (3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 124576096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).