(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid

C19H18N2O6S — CID 2109238

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O6S/c22-19(23)16(9-12-11-20-15-4-2-1-3-14(12)15)21-28(24,25)13-5-6-17-18(10-13)27-8-7-26-17/h1-6,10-11,16,20-21H,7-9H2,(H,22,23)/t16-/m1/s1
InChIKeyMGGULMIQVXJROP-MRXNPFEDSA-N
MW402.43 g/mol
LogP1.91
Rot. Bonds6

About (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 2109238) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID2109238
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N2O6S/c22-19(23)16(9-12-11-20-15-4-2-1-3-14(12)15)21-28(24,25)13-5-6-17-18(10-13)27-8-7-26-17/h1-6,10-11,16,20-21H,7-9H2,(H,22,23)/t16-/m1/s1
InChIKeyMGGULMIQVXJROP-MRXNPFEDSA-N
XLogP1.91
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 14048720
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
CID 42080951
3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 142635284
(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 29276544
(2S)-3-(1H-indol-3-yl)-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 2564289
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 110210398
(2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide
CID 22876307
(2S)-3-(1H-indol-3-yl)-2-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
CID 40822945

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid (CID 2109238) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is MGGULMIQVXJROP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18N2O6S/c22-19(23)16(9-12-11-20-15-4-2-1-3-14(12)15)21-28(24,25)13-5-6-17-18(10-13)27-8-7-26-17/h1-6,10-11,16,20-21H,7-9H2,(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 402.43 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 2109238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).