methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate

C25H33NO7 — CID 134833629

IUPACmethyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate
SMILESCOC(=O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO7/c1-25(2,3)33-24(29)26-20(15-27)21(31-16-18-11-7-5-8-12-18)22(23(28)30-4)32-17-19-13-9-6-10-14-19/h5-14,20-22,27H,15-17H2,1-4H3,(H,26,29)/t20-,21-,22-/m0/s1
InChIKeySQDIWOOMPJLSSN-FKBYEOEOSA-N
MW459.54 g/mol
LogP3.22
Rot. Bonds11

About methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate

methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate (PubChem CID 134833629) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate
PubChem CID134833629
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Namemethyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate
SMILESCOC(=O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO7/c1-25(2,3)33-24(29)26-20(15-27)21(31-16-18-11-7-5-8-12-18)22(23(28)30-4)32-17-19-13-9-6-10-14-19/h5-14,20-22,27H,15-17H2,1-4H3,(H,26,29)/t20-,21-,22-/m0/s1
InChIKeySQDIWOOMPJLSSN-FKBYEOEOSA-N
XLogP3.22
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate?
The IUPAC name of methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate (CID 134833629) is methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate.
What is the SMILES notation for methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate?
The canonical SMILES for methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate is COC(=O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate?
The InChIKey is SQDIWOOMPJLSSN-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H33NO7/c1-25(2,3)33-24(29)26-20(15-27)21(31-16-18-11-7-5-8-12-18)22(23(28)30-4)32-17-19-13-9-6-10-14-19/h5-14,20-22,27H,15-17H2,1-4H3,(H,26,29)/t20-,21-,22-/m0/s1.
What are the key properties of methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate?
methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate has a molecular weight of 459.54 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-bis(phenylmethoxy)pentanoate is sourced from PubChem (CID 134833629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).