[3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate

C21H30N2O4 — CID 90724467

IUPAC[3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(Cc1c[nH]c2ccc(O)cc12)C(N)C(=O)C(C)(C)C
InChIInChI=1S/C21H30N2O4/c1-20(2,3)18(25)17(22)16(27-19(26)21(4,5)6)9-12-11-23-15-8-7-13(24)10-14(12)15/h7-8,10-11,16-17,23-24H,9,22H2,1-6H3
InChIKeyBFKLLKLQFUPQNK-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.32
Rot. Bonds5

About [3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate

[3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate (PubChem CID 90724467) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is [3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate
PubChem CID90724467
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name[3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(Cc1c[nH]c2ccc(O)cc12)C(N)C(=O)C(C)(C)C
InChIInChI=1S/C21H30N2O4/c1-20(2,3)18(25)17(22)16(27-19(26)21(4,5)6)9-12-11-23-15-8-7-13(24)10-14(12)15/h7-8,10-11,16-17,23-24H,9,22H2,1-6H3
InChIKeyBFKLLKLQFUPQNK-UHFFFAOYSA-N
XLogP3.32
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl fluoride
CID 144798694
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
methyl (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11099560
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
CID 69317062
2-amino-N-ethyl-3-(5-hydroxy-1H-indol-3-yl)propanamide
CID 19862462
3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
tert-butyl 4-[[(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]butanoate
CID 57160079
(2-oxo-2-propoxyethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 13117400
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575
3-(5-hydroxy-1H-indol-3-yl)-N,2-dimethylpropanamide
CID 166672970

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate (CID 90724467) is [3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(Cc1c[nH]c2ccc(O)cc12)C(N)C(=O)C(C)(C)C.
What is the InChIKey of [3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is BFKLLKLQFUPQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-20(2,3)18(25)17(22)16(27-19(26)21(4,5)6)9-12-11-23-15-8-7-13(24)10-14(12)15/h7-8,10-11,16-17,23-24H,9,22H2,1-6H3.
What are the key properties of [3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate?
[3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 374.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 90724467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).