butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

C15H27NO9 — CID 175567288

IUPACbutan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCCC(C)OC(=O)C1(O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O1
InChIInChI=1S/C15H27NO9/c1-4-7(2)24-14(22)15(23)5-9(19)11(16-8(3)18)13(25-15)12(21)10(20)6-17/h7,9-13,17,19-21,23H,4-6H2,1-3H3,(H,16,18)/t7?,9-,10?,11+,12?,13+,15?/m0/s1
InChIKeyHWQBSZOIVKRQCF-ZNHCSOCUSA-N
MW365.38 g/mol
LogP-2.61
Rot. Bonds7

About butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (PubChem CID 175567288) has the molecular formula C15H27NO9 and a molecular weight of 365.38 g/mol. Its IUPAC name is butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
PubChem CID175567288
Molecular FormulaC15H27NO9
Molecular Weight365.38 g/mol
Exact Mass365.17
IUPAC Namebutan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCCC(C)OC(=O)C1(O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O1
InChIInChI=1S/C15H27NO9/c1-4-7(2)24-14(22)15(23)5-9(19)11(16-8(3)18)13(25-15)12(21)10(20)6-17/h7,9-13,17,19-21,23H,4-6H2,1-3H3,(H,16,18)/t7?,9-,10?,11+,12?,13+,15?/m0/s1
InChIKeyHWQBSZOIVKRQCF-ZNHCSOCUSA-N
XLogP-2.61
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 5-2.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 75986680
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
acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 139533948
fluoro (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174745852
tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 175567331
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The IUPAC name of butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (CID 175567288) is butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.
What is the SMILES notation for butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The canonical SMILES for butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is CCC(C)OC(=O)C1(O)C[C@H](O)[C@@H](NC(C)=O)[C@H](C(O)C(O)CO)O1.
What is the InChIKey of butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The InChIKey is HWQBSZOIVKRQCF-ZNHCSOCUSA-N. The full InChI is InChI=1S/C15H27NO9/c1-4-7(2)24-14(22)15(23)5-9(19)11(16-8(3)18)13(25-15)12(21)10(20)6-17/h7,9-13,17,19-21,23H,4-6H2,1-3H3,(H,16,18)/t7?,9-,10?,11+,12?,13+,15?/m0/s1.
What are the key properties of butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate has a molecular weight of 365.38 g/mol, XLogP of -2.61, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 175567288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).