tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate

C18H26I2N2O4 — CID 126342451

IUPACtert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26I2N2O4/c1-6-10(2)21-16(24)14(22-17(25)26-18(3,4)5)9-11-7-12(19)15(23)13(20)8-11/h7-8,10,14,23H,6,9H2,1-5H3,(H,21,24)(H,22,25)/t10-,14-/m0/s1
InChIKeyNKBQGPDNPLOWQE-HZMBPMFUSA-N
MW588.22 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 126342451) has the molecular formula C18H26I2N2O4 and a molecular weight of 588.22 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID126342451
Molecular FormulaC18H26I2N2O4
Molecular Weight588.22 g/mol
Exact Mass588.00
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26I2N2O4/c1-6-10(2)21-16(24)14(22-17(25)26-18(3,4)5)9-11-7-12(19)15(23)13(20)8-11/h7-8,10,14,23H,6,9H2,1-5H3,(H,21,24)(H,22,25)/t10-,14-/m0/s1
InChIKeyNKBQGPDNPLOWQE-HZMBPMFUSA-N
XLogP3.95
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.22
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 126004437
tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 126005159
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
(2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid
CID 70573239
tert-butyl N-[(1R)-2-(dodecylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate
CID 102523549
methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 135347745
tert-butyl N-[(2S)-1-[[(2R)-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 96521336
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 59897167
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
(2S)-3-(3-chloro-5-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168737477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate (CID 126342451) is tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate is CC[C@H](C)NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is NKBQGPDNPLOWQE-HZMBPMFUSA-N. The full InChI is InChI=1S/C18H26I2N2O4/c1-6-10(2)21-16(24)14(22-17(25)26-18(3,4)5)9-11-7-12(19)15(23)13(20)8-11/h7-8,10,14,23H,6,9H2,1-5H3,(H,21,24)(H,22,25)/t10-,14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 588.22 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126342451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).