[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C21H26N4O4 — CID 8849693

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N[C@](C)(C#N)C(C)C
InChIInChI=1S/C21H26N4O4/c1-13(2)21(4,12-22)25-19(27)11-29-20(28)18(24-14(3)26)9-15-10-23-17-8-6-5-7-16(15)17/h5-8,10,13,18,23H,9,11H2,1-4H3,(H,24,26)(H,25,27)/t18-,21+/m0/s1
InChIKeyVQANREXZNYNPSE-GHTZIAJQSA-N
MW398.46 g/mol
LogP1.81
Rot. Bonds8

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

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 8849693) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID8849693
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N[C@](C)(C#N)C(C)C
InChIInChI=1S/C21H26N4O4/c1-13(2)21(4,12-22)25-19(27)11-29-20(28)18(24-14(3)26)9-15-10-23-17-8-6-5-7-16(15)17/h5-8,10,13,18,23H,9,11H2,1-4H3,(H,24,26)(H,25,27)/t18-,21+/m0/s1
InChIKeyVQANREXZNYNPSE-GHTZIAJQSA-N
XLogP1.81
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960172
[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-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325889
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573480
[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927880
[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-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927413
2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
2-acetamido-N-(2-hydroxy-2-methylpropyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 111543245

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 8849693) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N[C@](C)(C#N)C(C)C.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is VQANREXZNYNPSE-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13(2)21(4,12-22)25-19(27)11-29-20(28)18(24-14(3)26)9-15-10-23-17-8-6-5-7-16(15)17/h5-8,10,13,18,23H,9,11H2,1-4H3,(H,24,26)(H,25,27)/t18-,21+/m0/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 398.46 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 8849693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).