(4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H32INO6S — CID 71181995

IUPAC(4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(COC(=O)[C@@H](C[C@]2(I)C=CC(OCSC)=CC2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H32INO6S/c1-23(2,3)32-22(28)26-20(14-24(25)12-10-19(11-13-24)31-16-33-5)21(27)30-15-17-6-8-18(29-4)9-7-17/h6-12,20H,13-16H2,1-5H3,(H,26,28)/t20-,24+/m1/s1
InChIKeyOMJVPELLQBACLJ-YKSBVNFPSA-N
MW589.49 g/mol
LogP5.38
Rot. Bonds10

About (4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 71181995) has the molecular formula C24H32INO6S and a molecular weight of 589.49 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID71181995
Molecular FormulaC24H32INO6S
Molecular Weight589.49 g/mol
Exact Mass589.10
IUPAC Name(4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOc1ccc(COC(=O)[C@@H](C[C@]2(I)C=CC(OCSC)=CC2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H32INO6S/c1-23(2,3)32-22(28)26-20(14-24(25)12-10-19(11-13-24)31-16-33-5)21(27)30-15-17-6-8-18(29-4)9-7-17/h6-12,20H,13-16H2,1-5H3,(H,26,28)/t20-,24+/m1/s1
InChIKeyOMJVPELLQBACLJ-YKSBVNFPSA-N
XLogP5.38
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate
CID 78033762
(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71476690
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 21076736
2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 131716192
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
1-O-cyclopentyl 5-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 57128737
benzyl (2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoate
CID 155933231
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 71181995) is (4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1ccc(COC(=O)[C@@H](C[C@]2(I)C=CC(OCSC)=CC2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OMJVPELLQBACLJ-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H32INO6S/c1-23(2,3)32-22(28)26-20(14-24(25)12-10-19(11-13-24)31-16-33-5)21(27)30-15-17-6-8-18(29-4)9-7-17/h6-12,20H,13-16H2,1-5H3,(H,26,28)/t20-,24+/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 589.49 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 71181995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).