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

C18H21N3O3 — CID 7960172

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H21N3O3/c1-12(2)18(3,11-19)21-16(22)10-24-17(23)8-13-9-20-15-7-5-4-6-14(13)15/h4-7,9,12,20H,8,10H2,1-3H3,(H,21,22)/t18-/m1/s1
InChIKeyTYYZJPOHHLTEEP-GOSISDBHSA-N
MW327.38 g/mol
LogP2.31
Rot. Bonds6

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

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate (PubChem CID 7960172) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
PubChem CID7960172
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H21N3O3/c1-12(2)18(3,11-19)21-16(22)10-24-17(23)8-13-9-20-15-7-5-4-6-14(13)15/h4-7,9,12,20H,8,10H2,1-3H3,(H,21,22)/t18-/m1/s1
InChIKeyTYYZJPOHHLTEEP-GOSISDBHSA-N
XLogP2.31
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate (CID 7960172) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate is CC(C)[C@@](C)(C#N)NC(=O)COC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is TYYZJPOHHLTEEP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(2)18(3,11-19)21-16(22)10-24-17(23)8-13-9-20-15-7-5-4-6-14(13)15/h4-7,9,12,20H,8,10H2,1-3H3,(H,21,22)/t18-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 327.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 7960172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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