methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C12H23NO7 — CID 134858008

IUPACmethyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)C(=O)OC
InChIInChI=1S/C12H23NO7/c1-12(2,3)20-11(17)13-7(6-18-4)8(14)9(15)10(16)19-5/h7-9,14-15H,6H2,1-5H3,(H,13,17)/t7-,8+,9+/m0/s1
InChIKeyHTQCERBCERKUAR-DJLDLDEBSA-N
MW293.32 g/mol
LogP-0.58
Rot. Bonds6

About methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 134858008) has the molecular formula C12H23NO7 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID134858008
Molecular FormulaC12H23NO7
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Namemethyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)C(=O)OC
InChIInChI=1S/C12H23NO7/c1-12(2,3)20-11(17)13-7(6-18-4)8(14)9(15)10(16)19-5/h7-9,14-15H,6H2,1-5H3,(H,13,17)/t7-,8+,9+/m0/s1
InChIKeyHTQCERBCERKUAR-DJLDLDEBSA-N
XLogP-0.58
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 134858008) is methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)C(=O)OC.
What is the InChIKey of methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is HTQCERBCERKUAR-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H23NO7/c1-12(2,3)20-11(17)13-7(6-18-4)8(14)9(15)10(16)19-5/h7-9,14-15H,6H2,1-5H3,(H,13,17)/t7-,8+,9+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 293.32 g/mol, XLogP of -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-2,3-dihydroxy-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 134858008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).