[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C23H24N4O5 — CID 55927880

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C23H24N4O5/c1-15(28)26-20(11-17-13-24-19-10-6-5-9-18(17)19)22(30)32-14-21(29)27-23(31)25-12-16-7-3-2-4-8-16/h2-10,13,20,24H,11-12,14H2,1H3,(H,26,28)(H2,25,27,29,31)/t20-/m0/s1
InChIKeyLLLLQKUHTYODBW-FQEVSTJZSA-N
MW436.47 g/mol
LogP1.78
Rot. Bonds8

About [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 55927880) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID55927880
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C23H24N4O5/c1-15(28)26-20(11-17-13-24-19-10-6-5-9-18(17)19)22(30)32-14-21(29)27-23(31)25-12-16-7-3-2-4-8-16/h2-10,13,20,24H,11-12,14H2,1H3,(H,26,28)(H2,25,27,29,31)/t20-/m0/s1
InChIKeyLLLLQKUHTYODBW-FQEVSTJZSA-N
XLogP1.78
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849772
[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-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 25371790
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927413
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325889
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849693
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55936422
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55928101

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 55927880) is [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is LLLLQKUHTYODBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-15(28)26-20(11-17-13-24-19-10-6-5-9-18(17)19)22(30)32-14-21(29)27-23(31)25-12-16-7-3-2-4-8-16/h2-10,13,20,24H,11-12,14H2,1H3,(H,26,28)(H2,25,27,29,31)/t20-/m0/s1.
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 436.47 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55927880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).