2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid

C13H17N3O4S — CID 114805226

IUPAC2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCCNS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-2-15-21(19,20)16-12(13(17)18)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14-16H,2,7H2,1H3,(H,17,18)
InChIKeySEMAWFJRCWXLCD-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.61
Rot. Bonds7

About 2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid

2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 114805226) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID114805226
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCCNS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-2-15-21(19,20)16-12(13(17)18)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14-16H,2,7H2,1H3,(H,17,18)
InChIKeySEMAWFJRCWXLCD-UHFFFAOYSA-N
XLogP0.61
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 29276544
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
N-cyclopropyl-3-(1H-indol-3-yl)-2-(propylsulfamoylamino)propanamide
CID 110625954
(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
CID 42080951
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
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
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid (CID 114805226) is 2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid is CCNS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is SEMAWFJRCWXLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-2-15-21(19,20)16-12(13(17)18)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14-16H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid?
2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 114805226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).