tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate

C25H40I2N2O4 — CID 102523549

IUPACtert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate
SMILESCCCCCCCCCCCCNC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C25H40I2N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-28-23(31)21(29-24(32)33-25(2,3)4)18-16-19(26)22(30)20(27)17-18/h16-17,21,30H,5-15H2,1-4H3,(H,28,31)(H,29,32)/t21-/m1/s1
InChIKeyAASFHZSNQYUTCL-OAQYLSRUSA-N
MW686.41 g/mol
LogP7.20
Rot. Bonds14

About tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate

tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate (PubChem CID 102523549) has the molecular formula C25H40I2N2O4 and a molecular weight of 686.41 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate
PubChem CID102523549
Molecular FormulaC25H40I2N2O4
Molecular Weight686.41 g/mol
Exact Mass686.11
IUPAC Nametert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate
SMILESCCCCCCCCCCCCNC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C25H40I2N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-28-23(31)21(29-24(32)33-25(2,3)4)18-16-19(26)22(30)20(27)17-18/h16-17,21,30H,5-15H2,1-4H3,(H,28,31)(H,29,32)/t21-/m1/s1
InChIKeyAASFHZSNQYUTCL-OAQYLSRUSA-N
XLogP7.20
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.41
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate
CID 102456999
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 135363955
tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 147422632
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
tert-butyl N-[1-(octylamino)-1-oxo-3-(4-propan-2-yloxyphenyl)propan-2-yl]carbamate
CID 167327234
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate
CID 126342451
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043677
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
methyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(pentylamino)propyl]benzoate
CID 22951735
tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 126005159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate (CID 102523549) is tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate is CCCCCCCCCCCCNC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(I)c(O)c(I)c1.
What is the InChIKey of tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate?
The InChIKey is AASFHZSNQYUTCL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H40I2N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-28-23(31)21(29-24(32)33-25(2,3)4)18-16-19(26)22(30)20(27)17-18/h16-17,21,30H,5-15H2,1-4H3,(H,28,31)(H,29,32)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate has a molecular weight of 686.41 g/mol, XLogP of 7.20, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 102523549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).