(2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C22H25N3O5S — CID 97233891

IUPAC(2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C22H25N3O5S/c1-13-9-15(11-20(14(13)2)31(29,30)25(3)4)21(26)24-19(22(27)28)10-16-12-23-18-8-6-5-7-17(16)18/h5-9,11-12,19,23H,10H2,1-4H3,(H,24,26)(H,27,28)/t19-/m1/s1
InChIKeySUOAMFQFIGDKJF-LJQANCHMSA-N
MW443.53 g/mol
LogP2.46
Rot. Bonds7

About (2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 97233891) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is (2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID97233891
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name(2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C22H25N3O5S/c1-13-9-15(11-20(14(13)2)31(29,30)25(3)4)21(26)24-19(22(27)28)10-16-12-23-18-8-6-5-7-17(16)18/h5-9,11-12,19,23H,10H2,1-4H3,(H,24,26)(H,27,28)/t19-/m1/s1
InChIKeySUOAMFQFIGDKJF-LJQANCHMSA-N
XLogP2.46
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
(2S)-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45339901
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
CID 42080951
2-[[2-(diethylsulfamoyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201528
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
3-(dimethylsulfamoyl)-N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzamide
CID 110295882
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 87849413
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 97233891) is (2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is Cc1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(S(=O)(=O)N(C)C)c1C.
What is the InChIKey of (2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is SUOAMFQFIGDKJF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-13-9-15(11-20(14(13)2)31(29,30)25(3)4)21(26)24-19(22(27)28)10-16-12-23-18-8-6-5-7-17(16)18/h5-9,11-12,19,23H,10H2,1-4H3,(H,24,26)(H,27,28)/t19-/m1/s1.
What are the key properties of (2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 443.53 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 97233891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).