methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate

C23H36INO5 — CID 171079011

IUPACmethyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
SMILESCOC(=O)C(C)(CCC(C)CCC(CO)NC(=O)OC(C)(C)C)c1cccc(I)c1
InChIInChI=1S/C23H36INO5/c1-16(10-11-19(15-26)25-21(28)30-22(2,3)4)12-13-23(5,20(27)29-6)17-8-7-9-18(24)14-17/h7-9,14,16,19,26H,10-13,15H2,1-6H3,(H,25,28)
InChIKeyMSUKNFOYVPGSGZ-UHFFFAOYSA-N
MW533.45 g/mol
LogP4.80
Rot. Bonds10

About methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate

methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate (PubChem CID 171079011) has the molecular formula C23H36INO5 and a molecular weight of 533.45 g/mol. Its IUPAC name is methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate.

Molecular Properties

Compound Namemethyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
PubChem CID171079011
Molecular FormulaC23H36INO5
Molecular Weight533.45 g/mol
Exact Mass533.16
IUPAC Namemethyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
SMILESCOC(=O)C(C)(CCC(C)CCC(CO)NC(=O)OC(C)(C)C)c1cccc(I)c1
InChIInChI=1S/C23H36INO5/c1-16(10-11-19(15-26)25-21(28)30-22(2,3)4)12-13-23(5,20(27)29-6)17-8-7-9-18(24)14-17/h7-9,14,16,19,26H,10-13,15H2,1-6H3,(H,25,28)
InChIKeyMSUKNFOYVPGSGZ-UHFFFAOYSA-N
XLogP4.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate with MolForge

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Related Compounds

tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate
CID 162554791
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332
tert-butyl N-(1-hydroxy-5,6-diphenylhexan-2-yl)carbamate
CID 19082099
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
CID 171077016
tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate
CID 71015945
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate
CID 88586039
tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate
CID 176852582
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022

Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The IUPAC name of methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate (CID 171079011) is methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate.
What is the SMILES notation for methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The canonical SMILES for methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate is COC(=O)C(C)(CCC(C)CCC(CO)NC(=O)OC(C)(C)C)c1cccc(I)c1.
What is the InChIKey of methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
The InChIKey is MSUKNFOYVPGSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36INO5/c1-16(10-11-19(15-26)25-21(28)30-22(2,3)4)12-13-23(5,20(27)29-6)17-8-7-9-18(24)14-17/h7-9,14,16,19,26H,10-13,15H2,1-6H3,(H,25,28).
What are the key properties of methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate?
methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate has a molecular weight of 533.45 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate is sourced from PubChem (CID 171079011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).