(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C16H29NO13 — CID 71287920

IUPAC(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1C(O)C[C@](OCC(O)[C@H](O)C(O)CO)(C(=O)O)OC1[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H29NO13/c1-6(20)17-11-7(21)2-16(15(27)28,30-14(11)13(26)9(23)4-19)29-5-10(24)12(25)8(22)3-18/h7-14,18-19,21-26H,2-5H2,1H3,(H,17,20)(H,27,28)/t7?,8?,9-,10?,11-,12-,13-,14?,16-/m1/s1
InChIKeyQSMIZLMBKWVGPH-STONCBGOSA-N
MW443.40 g/mol
LogP-5.77
Rot. Bonds11

About (2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 71287920) has the molecular formula C16H29NO13 and a molecular weight of 443.40 g/mol. Its IUPAC name is (2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID71287920
Molecular FormulaC16H29NO13
Molecular Weight443.40 g/mol
Exact Mass443.16
IUPAC Name(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1C(O)C[C@](OCC(O)[C@H](O)C(O)CO)(C(=O)O)OC1[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H29NO13/c1-6(20)17-11-7(21)2-16(15(27)28,30-14(11)13(26)9(23)4-19)29-5-10(24)12(25)8(22)3-18/h7-14,18-19,21-26H,2-5H2,1H3,(H,17,20)(H,27,28)/t7?,8?,9-,10?,11-,12-,13-,14?,16-/m1/s1
InChIKeyQSMIZLMBKWVGPH-STONCBGOSA-N
XLogP-5.77
TPSA246.70 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500443.40
LogP ≤ 5-5.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

(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
(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
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 164764589
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-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91860350
(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
(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
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10051056
(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
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (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) is (2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@@H]1C(O)C[C@](OCC(O)[C@H](O)C(O)CO)(C(=O)O)OC1[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is QSMIZLMBKWVGPH-STONCBGOSA-N. The full InChI is InChI=1S/C16H29NO13/c1-6(20)17-11-7(21)2-16(15(27)28,30-14(11)13(26)9(23)4-19)29-5-10(24)12(25)8(22)3-18/h7-14,18-19,21-26H,2-5H2,1H3,(H,17,20)(H,27,28)/t7?,8?,9-,10?,11-,12-,13-,14?,16-/m1/s1.
What are the key properties of (2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 443.40 g/mol, XLogP of -5.77, 11 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 71287920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).