(2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid

C12H16N2O4S — CID 167837249

IUPAC(2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid
SMILESC[C@H](C(=O)O)N(C)S(=O)(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H16N2O4S/c1-9(12(15)16)13(2)19(17,18)14-7-10-5-3-4-6-11(10)8-14/h3-6,9H,7-8H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyFDNRTPWNOVXDKC-SECBINFHSA-N
MW284.34 g/mol
LogP0.65
Rot. Bonds4

About (2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid

(2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid (PubChem CID 167837249) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid
PubChem CID167837249
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid
SMILESC[C@H](C(=O)O)N(C)S(=O)(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H16N2O4S/c1-9(12(15)16)13(2)19(17,18)14-7-10-5-3-4-6-11(10)8-14/h3-6,9H,7-8H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyFDNRTPWNOVXDKC-SECBINFHSA-N
XLogP0.65
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxypropyl)-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 136525184
2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 62626412
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
CID 62675363
N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 55598828
N-(benzenesulfonyl)-N,3-dimethylbutanamide;1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 161406506
2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43210830
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28788189
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
2-(1,3-dihydroisoindol-2-ylsulfonylamino)-4-methylpent-4-enoic acid
CID 167891536
2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid
CID 122069004
2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid
CID 62627691
N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 61448473

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid (CID 167837249) is (2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid is C[C@H](C(=O)O)N(C)S(=O)(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid?
The InChIKey is FDNRTPWNOVXDKC-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9(12(15)16)13(2)19(17,18)14-7-10-5-3-4-6-11(10)8-14/h3-6,9H,7-8H2,1-2H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid?
(2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid is sourced from PubChem (CID 167837249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).