methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate

C33H49IN2O8Si — CID 10974697

IUPACmethyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)c(O)c1)N(C)C(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(I)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H49IN2O8Si/c1-32(2,3)43-31(40)36(8)27(28(22-14-16-23(34)17-15-22)44-45(11,12)33(4,5)6)29(38)35(7)24(30(39)42-10)19-21-13-18-26(41-9)25(37)20-21/h13-18,20,24,27-28,37H,19H2,1-12H3/t24-,27-,28-/m0/s1
InChIKeyCYQXTCLCKNXELG-WIRXVTQYSA-N
MW756.75 g/mol
LogP6.55
Rot. Bonds11

About methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate

methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate (PubChem CID 10974697) has the molecular formula C33H49IN2O8Si and a molecular weight of 756.75 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate
PubChem CID10974697
Molecular FormulaC33H49IN2O8Si
Molecular Weight756.75 g/mol
Exact Mass756.23
IUPAC Namemethyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)c(O)c1)N(C)C(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(I)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H49IN2O8Si/c1-32(2,3)43-31(40)36(8)27(28(22-14-16-23(34)17-15-22)44-45(11,12)33(4,5)6)29(38)35(7)24(30(39)42-10)19-21-13-18-26(41-9)25(37)20-21/h13-18,20,24,27-28,37H,19H2,1-12H3/t24-,27-,28-/m0/s1
InChIKeyCYQXTCLCKNXELG-WIRXVTQYSA-N
XLogP6.55
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.75
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate (CID 10974697) is methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OC)c(O)c1)N(C)C(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(I)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate?
The InChIKey is CYQXTCLCKNXELG-WIRXVTQYSA-N. The full InChI is InChI=1S/C33H49IN2O8Si/c1-32(2,3)43-31(40)36(8)27(28(22-14-16-23(34)17-15-22)44-45(11,12)33(4,5)6)29(38)35(7)24(30(39)42-10)19-21-13-18-26(41-9)25(37)20-21/h13-18,20,24,27-28,37H,19H2,1-12H3/t24-,27-,28-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate?
methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate has a molecular weight of 756.75 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-methylamino]-3-(3-hydroxy-4-methoxyphenyl)propanoate is sourced from PubChem (CID 10974697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).