methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C15H27NO9 — CID 141373871

IUPACmethyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCCCCC(=O)C1[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)OC1(O)C(=O)OC
InChIInChI=1S/C15H27NO9/c1-3-4-5-7(18)9-12(21)10(16)13(11(20)8(19)6-17)25-15(9,23)14(22)24-2/h8-13,17,19-21,23H,3-6,16H2,1-2H3/t8-,9?,10-,11-,12+,13-,15?/m1/s1
InChIKeyWSZZEPYAFYDKHD-WDSFBTLOSA-N
MW365.38 g/mol
LogP-2.98
Rot. Bonds8

About methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 141373871) has the molecular formula C15H27NO9 and a molecular weight of 365.38 g/mol. Its IUPAC name is methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID141373871
Molecular FormulaC15H27NO9
Molecular Weight365.38 g/mol
Exact Mass365.17
IUPAC Namemethyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCCCCC(=O)C1[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)OC1(O)C(=O)OC
InChIInChI=1S/C15H27NO9/c1-3-4-5-7(18)9-12(21)10(16)13(11(20)8(19)6-17)25-15(9,23)14(22)24-2/h8-13,17,19-21,23H,3-6,16H2,1-2H3/t8-,9?,10-,11-,12+,13-,15?/m1/s1
InChIKeyWSZZEPYAFYDKHD-WDSFBTLOSA-N
XLogP-2.98
TPSA179.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 5-2.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 141373871) is methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is CCCCC(=O)C1[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)OC1(O)C(=O)OC.
What is the InChIKey of methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is WSZZEPYAFYDKHD-WDSFBTLOSA-N. The full InChI is InChI=1S/C15H27NO9/c1-3-4-5-7(18)9-12(21)10(16)13(11(20)8(19)6-17)25-15(9,23)14(22)24-2/h8-13,17,19-21,23H,3-6,16H2,1-2H3/t8-,9?,10-,11-,12+,13-,15?/m1/s1.
What are the key properties of methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 365.38 g/mol, XLogP of -2.98, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 141373871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).