1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate

C22H33NO8 — CID 22814831

IUPAC1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)OC(=O)[C@](C)(Cc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO8/c1-13(29-17(26)20(2,3)4)30-18(27)22(8,23-19(28)31-21(5,6)7)12-14-9-10-15(24)16(25)11-14/h9-11,13,24-25H,12H2,1-8H3,(H,23,28)/t13?,22-/m0/s1
InChIKeyHJHHBCRGTCKIOQ-OGDGHAERSA-N
MW439.51 g/mol
LogP3.40
Rot. Bonds6

About 1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate

1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate (PubChem CID 22814831) has the molecular formula C22H33NO8 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate
PubChem CID22814831
Molecular FormulaC22H33NO8
Molecular Weight439.51 g/mol
Exact Mass439.22
IUPAC Name1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)OC(=O)[C@](C)(Cc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO8/c1-13(29-17(26)20(2,3)4)30-18(27)22(8,23-19(28)31-21(5,6)7)12-14-9-10-15(24)16(25)11-14/h9-11,13,24-25H,12H2,1-8H3,(H,23,28)/t13?,22-/m0/s1
InChIKeyHJHHBCRGTCKIOQ-OGDGHAERSA-N
XLogP3.40
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174187759
3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 71345430
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 22803212
3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59211882
3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 171703053
methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12048084
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate
CID 23724778
[5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
CID 90785100
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate (CID 22814831) is 1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)OC(=O)[C@](C)(Cc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of 1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate?
The InChIKey is HJHHBCRGTCKIOQ-OGDGHAERSA-N. The full InChI is InChI=1S/C22H33NO8/c1-13(29-17(26)20(2,3)4)30-18(27)22(8,23-19(28)31-21(5,6)7)12-14-9-10-15(24)16(25)11-14/h9-11,13,24-25H,12H2,1-8H3,(H,23,28)/t13?,22-/m0/s1.
What are the key properties of 1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate?
1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate has a molecular weight of 439.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 22814831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).