(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

C19H19N3O5S — CID 983564

IUPAC(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C19H19N3O5S/c1-12(23)21-14-6-8-15(9-7-14)28(26,27)22-18(19(24)25)10-13-11-20-17-5-3-2-4-16(13)17/h2-9,11,18,20,22H,10H2,1H3,(H,21,23)(H,24,25)/t18-/m1/s1
InChIKeyTZSSSBJFSDMCJE-GOSISDBHSA-N
MW401.44 g/mol
LogP2.10
Rot. Bonds7

About (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 983564) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID983564
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C19H19N3O5S/c1-12(23)21-14-6-8-15(9-7-14)28(26,27)22-18(19(24)25)10-13-11-20-17-5-3-2-4-16(13)17/h2-9,11,18,20,22H,10H2,1H3,(H,21,23)(H,24,25)/t18-/m1/s1
InChIKeyTZSSSBJFSDMCJE-GOSISDBHSA-N
XLogP2.10
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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-[(2-fluoropyridine-3-carbonyl)amino]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 71734196
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
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 2109238
(2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide
CID 22876307
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 114805226

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 983564) is (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is CC(=O)Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is TZSSSBJFSDMCJE-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-12(23)21-14-6-8-15(9-7-14)28(26,27)22-18(19(24)25)10-13-11-20-17-5-3-2-4-16(13)17/h2-9,11,18,20,22H,10H2,1H3,(H,21,23)(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 401.44 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 983564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).