2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate

C22H32N2O4 — CID 129191810

IUPAC2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C22H32N2O4/c1-7-27-20(26)24-18(19(25)28-22(5,6)14-21(2,3)4)12-15-13-23-17-11-9-8-10-16(15)17/h8-11,13,18,23H,7,12,14H2,1-6H3,(H,24,26)
InChIKeyAWZWIDNBQIPVOI-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.58
Rot. Bonds7

About 2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate

2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 129191810) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID129191810
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C22H32N2O4/c1-7-27-20(26)24-18(19(25)28-22(5,6)14-21(2,3)4)12-15-13-23-17-11-9-8-10-16(15)17/h8-11,13,18,23H,7,12,14H2,1-6H3,(H,24,26)
InChIKeyAWZWIDNBQIPVOI-UHFFFAOYSA-N
XLogP4.58
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 40830371
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
ethyl N-[(2R)-1-(2-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 46499919
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
(2,3,4,5,6-pentachlorophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14991683
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 10963158
methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate
CID 91978814
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate (CID 129191810) is 2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate is CCOC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is AWZWIDNBQIPVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-7-27-20(26)24-18(19(25)28-22(5,6)14-21(2,3)4)12-15-13-23-17-11-9-8-10-16(15)17/h8-11,13,18,23H,7,12,14H2,1-6H3,(H,24,26).
What are the key properties of 2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 388.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yl 2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 129191810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).