(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C14H25NO9 — CID 175567334

IUPAC(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)CC(OC(C)C)(C(=O)O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C14H25NO9/c1-6(2)23-14(13(21)22)4-8(18)10(15-7(3)17)12(24-14)11(20)9(19)5-16/h6,8-12,16,18-20H,4-5H2,1-3H3,(H,15,17)(H,21,22)/t8-,9?,10+,11?,12+,14?/m0/s1
InChIKeyUHQAEAWPRMKTSP-KUFHWVMXSA-N
MW351.35 g/mol
LogP-2.44
Rot. Bonds7

About (4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 175567334) has the molecular formula C14H25NO9 and a molecular weight of 351.35 g/mol. Its IUPAC name is (4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID175567334
Molecular FormulaC14H25NO9
Molecular Weight351.35 g/mol
Exact Mass351.15
IUPAC Name(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)CC(OC(C)C)(C(=O)O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C14H25NO9/c1-6(2)23-14(13(21)22)4-8(18)10(15-7(3)17)12(24-14)11(20)9(19)5-16/h6,8-12,16,18-20H,4-5H2,1-3H3,(H,15,17)(H,21,22)/t8-,9?,10+,11?,12+,14?/m0/s1
InChIKeyUHQAEAWPRMKTSP-KUFHWVMXSA-N
XLogP-2.44
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 5-2.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 5497114
(2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 69012124
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14072189
(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71287920
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 101081623
5-acetamido-2-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 5065953
(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxyoxane-2-carboxylic acid
CID 171123385

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 175567334) is (4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)CC(OC(C)C)(C(=O)O)O[C@H]1C(O)C(O)CO.
What is the InChIKey of (4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is UHQAEAWPRMKTSP-KUFHWVMXSA-N. The full InChI is InChI=1S/C14H25NO9/c1-6(2)23-14(13(21)22)4-8(18)10(15-7(3)17)12(24-14)11(20)9(19)5-16/h6,8-12,16,18-20H,4-5H2,1-3H3,(H,15,17)(H,21,22)/t8-,9?,10+,11?,12+,14?/m0/s1.
What are the key properties of (4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of -2.44, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 175567334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).