[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C21H22N4O6S — CID 55927413

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H22N4O6S/c1-13(26)24-19(10-14-11-23-18-5-3-2-4-17(14)18)21(28)31-12-20(27)25-15-6-8-16(9-7-15)32(22,29)30/h2-9,11,19,23H,10,12H2,1H3,(H,24,26)(H,25,27)(H2,22,29,30)/t19-/m0/s1
InChIKeyBIGOFKWZQBDRBI-IBGZPJMESA-N
MW458.50 g/mol
LogP1.04
Rot. Bonds8

About [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 55927413) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID55927413
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H22N4O6S/c1-13(26)24-19(10-14-11-23-18-5-3-2-4-17(14)18)21(28)31-12-20(27)25-15-6-8-16(9-7-15)32(22,29)30/h2-9,11,19,23H,10,12H2,1H3,(H,24,26)(H,25,27)(H2,22,29,30)/t19-/m0/s1
InChIKeyBIGOFKWZQBDRBI-IBGZPJMESA-N
XLogP1.04
TPSA160.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55936465
[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573480
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927863
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849772
[2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate
CID 40858233
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55928101
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573510
[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927880

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 55927413) is [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is BIGOFKWZQBDRBI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-13(26)24-19(10-14-11-23-18-5-3-2-4-17(14)18)21(28)31-12-20(27)25-15-6-8-16(9-7-15)32(22,29)30/h2-9,11,19,23H,10,12H2,1H3,(H,24,26)(H,25,27)(H2,22,29,30)/t19-/m0/s1.
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 458.50 g/mol, XLogP of 1.04, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55927413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).