(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid

C23H35NO14 — CID 101438127

IUPAC(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H35NO14/c1-10(16(20(29)30)24-22(31)38-23(6,7)8)33-21-19(36-14(5)28)18(35-13(4)27)17(34-12(3)26)15(37-21)9-32-11(2)25/h10,15-19,21H,9H2,1-8H3,(H,24,31)(H,29,30)/t10-,15-,16+,17+,18+,19-,21+/m1/s1
InChIKeyWMESUBVWZBWTRU-WMYYSCQESA-N
MW549.53 g/mol
LogP0.45
Rot. Bonds10

About (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid

(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid (PubChem CID 101438127) has the molecular formula C23H35NO14 and a molecular weight of 549.53 g/mol. Its IUPAC name is (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
PubChem CID101438127
Molecular FormulaC23H35NO14
Molecular Weight549.53 g/mol
Exact Mass549.21
IUPAC Name(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H35NO14/c1-10(16(20(29)30)24-22(31)38-23(6,7)8)33-21-19(36-14(5)28)18(35-13(4)27)17(34-12(3)26)15(37-21)9-32-11(2)25/h10,15-19,21H,9H2,1-8H3,(H,24,31)(H,29,30)/t10-,15-,16+,17+,18+,19-,21+/m1/s1
InChIKeyWMESUBVWZBWTRU-WMYYSCQESA-N
XLogP0.45
TPSA199.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.53
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[(3S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 122548443
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 7430079
2-(carboxymethylamino)-2-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetic acid
CID 118659162
tert-butyl (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoate
CID 23241447
methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 101204146
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]oxan-2-yl]methyl acetate
CID 11663767
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid (CID 101438127) is (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid is CC(=O)OC[C@H]1O[C@H](O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid?
The InChIKey is WMESUBVWZBWTRU-WMYYSCQESA-N. The full InChI is InChI=1S/C23H35NO14/c1-10(16(20(29)30)24-22(31)38-23(6,7)8)33-21-19(36-14(5)28)18(35-13(4)27)17(34-12(3)26)15(37-21)9-32-11(2)25/h10,15-19,21H,9H2,1-8H3,(H,24,31)(H,29,30)/t10-,15-,16+,17+,18+,19-,21+/m1/s1.
What are the key properties of (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid?
(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid has a molecular weight of 549.53 g/mol, XLogP of 0.45, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 101438127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).