methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate

C17H27NO10 — CID 101350653

IUPACmethyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate
SMILESC=CCCC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)OC)C[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C17H27NO10/c1-4-5-6-12(22)27-8-11(21)14(23)15-13(18-9(2)19)10(20)7-17(25,28-15)16(24)26-3/h4,10-11,13-15,20-21,23,25H,1,5-8H2,2-3H3,(H,18,19)/t10-,11+,13+,14+,15+,17-/m0/s1
InChIKeyNPWPDAAWLZPNQX-BPOSEPGKSA-N
MW405.40 g/mol
LogP-2.27
Rot. Bonds9

About methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate (PubChem CID 101350653) has the molecular formula C17H27NO10 and a molecular weight of 405.40 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate
PubChem CID101350653
Molecular FormulaC17H27NO10
Molecular Weight405.40 g/mol
Exact Mass405.16
IUPAC Namemethyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate
SMILESC=CCCC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)OC)C[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C17H27NO10/c1-4-5-6-12(22)27-8-11(21)14(23)15-13(18-9(2)19)10(20)7-17(25,28-15)16(24)26-3/h4,10-11,13-15,20-21,23,25H,1,5-8H2,2-3H3,(H,18,19)/t10-,11+,13+,14+,15+,17-/m0/s1
InChIKeyNPWPDAAWLZPNQX-BPOSEPGKSA-N
XLogP-2.27
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

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 (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,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
5-acetamido-6-(3-acetyloxy-1,2-dihydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 3325402
(2S,4S,5R,6R)-5-acetamido-6-[(2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 11953823
(5R,6S)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58545360
ethyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 75986680
acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 139533948
ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate
CID 10297433
fluoro (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174745852

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate (CID 101350653) is methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate is C=CCCC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C(=O)OC)C[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate?
The InChIKey is NPWPDAAWLZPNQX-BPOSEPGKSA-N. The full InChI is InChI=1S/C17H27NO10/c1-4-5-6-12(22)27-8-11(21)14(23)15-13(18-9(2)19)10(20)7-17(25,28-15)16(24)26-3/h4,10-11,13-15,20-21,23,25H,1,5-8H2,2-3H3,(H,18,19)/t10-,11+,13+,14+,15+,17-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate?
methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate has a molecular weight of 405.40 g/mol, XLogP of -2.27, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 101350653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).