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

C21H29N3O4 — CID 7573513

IUPAC[2-[di(propan-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)C(C)C
InChIInChI=1S/C21H29N3O4/c1-13(2)24(14(3)4)20(26)12-28-21(27)19(23-15(5)25)10-16-11-22-18-9-7-6-8-17(16)18/h6-9,11,13-14,19,22H,10,12H2,1-5H3,(H,23,25)/t19-/m0/s1
InChIKeyWJVHNFLHDXQOMO-IBGZPJMESA-N
MW387.48 g/mol
LogP2.40
Rot. Bonds8

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

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 7573513) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID7573513
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name[2-[di(propan-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)C(C)C
InChIInChI=1S/C21H29N3O4/c1-13(2)24(14(3)4)20(26)12-28-21(27)19(23-15(5)25)10-16-11-22-18-9-7-6-8-17(16)18/h6-9,11,13-14,19,22H,10,12H2,1-5H3,(H,23,25)/t19-/m0/s1
InChIKeyWJVHNFLHDXQOMO-IBGZPJMESA-N
XLogP2.40
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
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[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
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CID 69130545
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55936465
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
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[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 7573513) is [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[di(propan-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)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is WJVHNFLHDXQOMO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13(2)24(14(3)4)20(26)12-28-21(27)19(23-15(5)25)10-16-11-22-18-9-7-6-8-17(16)18/h6-9,11,13-14,19,22H,10,12H2,1-5H3,(H,23,25)/t19-/m0/s1.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 387.48 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7573513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).