[(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate

C19H22INO4 — CID 23948476

IUPAC[(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate
SMILESCC(C)(CCO)[C@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C19H22INO4/c1-19(2,10-11-22)17(15-12-13(20)8-9-16(15)23)25-18(24)21-14-6-4-3-5-7-14/h3-9,12,17,22-23H,10-11H2,1-2H3,(H,21,24)/t17-/m1/s1
InChIKeyNUYKXVJAGLKYQS-QGZVFWFLSA-N
MW455.29 g/mol
LogP4.70
Rot. Bonds6

About [(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate

[(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate (PubChem CID 23948476) has the molecular formula C19H22INO4 and a molecular weight of 455.29 g/mol. Its IUPAC name is [(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate
PubChem CID23948476
Molecular FormulaC19H22INO4
Molecular Weight455.29 g/mol
Exact Mass455.06
IUPAC Name[(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate
SMILESCC(C)(CCO)[C@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C19H22INO4/c1-19(2,10-11-22)17(15-12-13(20)8-9-16(15)23)25-18(24)21-14-6-4-3-5-7-14/h3-9,12,17,22-23H,10-11H2,1-2H3,(H,21,24)/t17-/m1/s1
InChIKeyNUYKXVJAGLKYQS-QGZVFWFLSA-N
XLogP4.70
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 54.70
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

(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23807866
[(E,1R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23920693
(E,5R)-5-(2-hydroxy-5-iodophenyl)-4,4-dimethyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23920696
[(E,1R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23976618
(E,5R)-5-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23836490
[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836540
[(E,1S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2,2-dimethyl-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23807803
(E,4R,5S)-5-(2-hydroxy-5-iodophenyl)-4-methyl-5-[(4-methylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23807868
[(E,1S,2S)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-7-oxo-2-phenoxyhept-5-enyl] N-phenylcarbamate
CID 23976640
[(4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(5-bromo-2-hydroxyphenyl)-3,3-dimethylbutyl] 2-sulfanylacetate
CID 23778792
[(E,1S,2R)-5-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23749800
[(E,1S)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807856

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate?
The IUPAC name of [(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate (CID 23948476) is [(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate.
What is the SMILES notation for [(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate?
The canonical SMILES for [(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate is CC(C)(CCO)[C@H](OC(=O)Nc1ccccc1)c1cc(I)ccc1O.
What is the InChIKey of [(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate?
The InChIKey is NUYKXVJAGLKYQS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22INO4/c1-19(2,10-11-22)17(15-12-13(20)8-9-16(15)23)25-18(24)21-14-6-4-3-5-7-14/h3-9,12,17,22-23H,10-11H2,1-2H3,(H,21,24)/t17-/m1/s1.
What are the key properties of [(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate?
[(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate has a molecular weight of 455.29 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-hydroxy-1-(2-hydroxy-5-iodophenyl)-2,2-dimethylbutyl] N-phenylcarbamate is sourced from PubChem (CID 23948476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).