methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate

C15H24N2O8 — CID 121306495

IUPACmethyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate
SMILESC#CCO[C@]1(C(=O)OC)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)C(O)CN)O1
InChIInChI=1S/C15H24N2O8/c1-4-5-24-15(14(22)23-3)6-9(19)11(17-8(2)18)13(25-15)12(21)10(20)7-16/h1,9-13,19-21H,5-7,16H2,2-3H3,(H,17,18)/t9-,10?,11-,12-,13?,15-/m1/s1
InChIKeyPGNZWSCPASBGRH-OGENXNCWSA-N
MW360.36 g/mol
LogP-3.16
Rot. Bonds7

About methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate

methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate (PubChem CID 121306495) has the molecular formula C15H24N2O8 and a molecular weight of 360.36 g/mol. Its IUPAC name is methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate
PubChem CID121306495
Molecular FormulaC15H24N2O8
Molecular Weight360.36 g/mol
Exact Mass360.15
IUPAC Namemethyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate
SMILESC#CCO[C@]1(C(=O)OC)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)C(O)CN)O1
InChIInChI=1S/C15H24N2O8/c1-4-5-24-15(14(22)23-3)6-9(19)11(17-8(2)18)13(25-15)12(21)10(20)7-16/h1,9-13,19-21H,5-7,16H2,2-3H3,(H,17,18)/t9-,10?,11-,12-,13?,15-/m1/s1
InChIKeyPGNZWSCPASBGRH-OGENXNCWSA-N
XLogP-3.16
TPSA160.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-3.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid
CID 89146491
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
5-acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58860466
sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate
CID 162406268
methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118546362
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate
CID 10842622
methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 157352520

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate (CID 121306495) is methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate is C#CCO[C@]1(C(=O)OC)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)C(O)CN)O1.
What is the InChIKey of methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate?
The InChIKey is PGNZWSCPASBGRH-OGENXNCWSA-N. The full InChI is InChI=1S/C15H24N2O8/c1-4-5-24-15(14(22)23-3)6-9(19)11(17-8(2)18)13(25-15)12(21)10(20)7-16/h1,9-13,19-21H,5-7,16H2,2-3H3,(H,17,18)/t9-,10?,11-,12-,13?,15-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate?
methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate has a molecular weight of 360.36 g/mol, XLogP of -3.16, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-5-acetamido-6-[(1R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate is sourced from PubChem (CID 121306495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).