(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C13H21NO10 — CID 175058181

IUPAC(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)CC(=O)OC1(C(=O)O)C[C@H](O)[C@@H](N)[C@H](C(O)C(O)CO)O1
InChIInChI=1S/C13H21NO10/c1-5(16)2-8(19)23-13(12(21)22)3-6(17)9(14)11(24-13)10(20)7(18)4-15/h6-7,9-11,15,17-18,20H,2-4,14H2,1H3,(H,21,22)/t6-,7?,9+,10?,11+,13?/m0/s1
InChIKeySMWQWUTTZLZSJS-PJQZUHSRSA-N
MW351.31 g/mol
LogP-3.52
Rot. Bonds7

About (4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 175058181) has the molecular formula C13H21NO10 and a molecular weight of 351.31 g/mol. Its IUPAC name is (4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID175058181
Molecular FormulaC13H21NO10
Molecular Weight351.31 g/mol
Exact Mass351.12
IUPAC Name(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)CC(=O)OC1(C(=O)O)C[C@H](O)[C@@H](N)[C@H](C(O)C(O)CO)O1
InChIInChI=1S/C13H21NO10/c1-5(16)2-8(19)23-13(12(21)22)3-6(17)9(14)11(24-13)10(20)7(18)4-15/h6-7,9-11,15,17-18,20H,2-4,14H2,1H3,(H,21,22)/t6-,7?,9+,10?,11+,13?/m0/s1
InChIKeySMWQWUTTZLZSJS-PJQZUHSRSA-N
XLogP-3.52
TPSA196.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.31
LogP ≤ 5-3.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68640681
sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118691047
(4S,5R,6R)-5-amino-4-hydroxy-2-(2-hydroxyacetyl)oxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174692764
(2R,5R)-2-[[(3R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 70795281
(5R,6S)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59331138
(4S,5R,6R)-5-amino-4-hydroxy-2-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174778648
(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
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 58718665
methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 20695384
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 100961851
1-[(2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxan-2-yl]ethanone
CID 176972994

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 175058181) is (4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)CC(=O)OC1(C(=O)O)C[C@H](O)[C@@H](N)[C@H](C(O)C(O)CO)O1.
What is the InChIKey of (4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is SMWQWUTTZLZSJS-PJQZUHSRSA-N. The full InChI is InChI=1S/C13H21NO10/c1-5(16)2-8(19)23-13(12(21)22)3-6(17)9(14)11(24-13)10(20)7(18)4-15/h6-7,9-11,15,17-18,20H,2-4,14H2,1H3,(H,21,22)/t6-,7?,9+,10?,11+,13?/m0/s1.
What are the key properties of (4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 351.31 g/mol, XLogP of -3.52, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 175058181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).