3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C19H26INO8 — CID 71345430

IUPAC3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)c(O)c1)(C(=O)OI)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26INO8/c1-17(2,3)27-14(24)19(15(25)29-20,21-16(26)28-18(4,5)6)10-11-7-8-12(22)13(23)9-11/h7-9,22-23H,10H2,1-6H3,(H,21,26)
InChIKeyPVUFKRSMPKGXJZ-UHFFFAOYSA-N
MW523.32 g/mol
LogP3.14
Rot. Bonds5

About 3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 71345430) has the molecular formula C19H26INO8 and a molecular weight of 523.32 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
PubChem CID71345430
Molecular FormulaC19H26INO8
Molecular Weight523.32 g/mol
Exact Mass523.07
IUPAC Name3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)c(O)c1)(C(=O)OI)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26INO8/c1-17(2,3)27-14(24)19(15(25)29-20,21-16(26)28-18(4,5)6)10-11-7-8-12(22)13(23)9-11/h7-9,22-23H,10H2,1-6H3,(H,21,26)
InChIKeyPVUFKRSMPKGXJZ-UHFFFAOYSA-N
XLogP3.14
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.32
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate
CID 22814831
diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 67189170
ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174187759
tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 141406892
tert-butyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
CID 167241012
2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175821789
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 159323456
tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953299
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 71345430) is 3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CC(C)(C)OC(=O)NC(Cc1ccc(O)c(O)c1)(C(=O)OI)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The InChIKey is PVUFKRSMPKGXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26INO8/c1-17(2,3)27-14(24)19(15(25)29-20,21-16(26)28-18(4,5)6)10-11-7-8-12(22)13(23)9-11/h7-9,22-23H,10H2,1-6H3,(H,21,26).
What are the key properties of 3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 523.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-iodo 2-[(3,4-dihydroxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 71345430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).