(2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid

C17H31N3O13 — CID 141294674

IUPAC(2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
SMILESCC(=O)NN(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@@](CO)(C(=O)O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H31N3O13/c1-5(24)19-20(15-8(18)11(27)9(25)7(3-22)33-15)17(4-23,16(30)31)14-13(29)12(28)10(26)6(2-21)32-14/h6-15,21-23,25-29H,2-4,18H2,1H3,(H,19,24)(H,30,31)/t6-,7-,8-,9-,10-,11-,12+,13-,14?,15?,17-/m1/s1
InChIKeyUSLPJMGSKMKFDQ-QDIUJZECSA-N
MW485.44 g/mol
LogP-7.24
Rot. Bonds8

About (2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid

(2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid (PubChem CID 141294674) has the molecular formula C17H31N3O13 and a molecular weight of 485.44 g/mol. Its IUPAC name is (2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
PubChem CID141294674
Molecular FormulaC17H31N3O13
Molecular Weight485.44 g/mol
Exact Mass485.19
IUPAC Name(2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
SMILESCC(=O)NN(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@@](CO)(C(=O)O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H31N3O13/c1-5(24)19-20(15-8(18)11(27)9(25)7(3-22)33-15)17(4-23,16(30)31)14-13(29)12(28)10(26)6(2-21)32-14/h6-15,21-23,25-29H,2-4,18H2,1H3,(H,19,24)(H,30,31)/t6-,7-,8-,9-,10-,11-,12+,13-,14?,15?,17-/m1/s1
InChIKeyUSLPJMGSKMKFDQ-QDIUJZECSA-N
XLogP-7.24
TPSA275.96 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500485.44
LogP ≤ 5-7.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid with MolForge

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Related Compounds

N-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylacetamide
CID 54363629
(2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid
CID 142218731
(2S)-2-[acetyl-[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxypropanoic acid
CID 90830548
(2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride
CID 53376706
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;carbonic acid
CID 66583672
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
N-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide;phosphoric acid
CID 175895258
N-acetyl-6-amino-N-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanamide
CID 90330827
2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 22885878
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67874943
N-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]acetamide
CID 146048184
(3R,4R,5S,6R)-2-tert-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70960673

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid (CID 141294674) is (2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid is CC(=O)NN(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@@](CO)(C(=O)O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
The InChIKey is USLPJMGSKMKFDQ-QDIUJZECSA-N. The full InChI is InChI=1S/C17H31N3O13/c1-5(24)19-20(15-8(18)11(27)9(25)7(3-22)33-15)17(4-23,16(30)31)14-13(29)12(28)10(26)6(2-21)32-14/h6-15,21-23,25-29H,2-4,18H2,1H3,(H,19,24)(H,30,31)/t6-,7-,8-,9-,10-,11-,12+,13-,14?,15?,17-/m1/s1.
What are the key properties of (2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid?
(2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid has a molecular weight of 485.44 g/mol, XLogP of -7.24, 8 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid is sourced from PubChem (CID 141294674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).