6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid

C14H26N2O9 — CID 163990277

IUPAC6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid
SMILESCNCC(=O)N(O)C1C(O)CC(OC)(C(=O)O)OC1C(O)C(C)CO
InChIInChI=1S/C14H26N2O9/c1-7(6-17)11(20)12-10(16(23)9(19)5-15-2)8(18)4-14(24-3,25-12)13(21)22/h7-8,10-12,15,17-18,20,23H,4-6H2,1-3H3,(H,21,22)
InChIKeyTZZTWVNOPAJZAE-UHFFFAOYSA-N
MW366.37 g/mol
LogP-2.64
Rot. Bonds8

About 6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid

6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid (PubChem CID 163990277) has the molecular formula C14H26N2O9 and a molecular weight of 366.37 g/mol. Its IUPAC name is 6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid
PubChem CID163990277
Molecular FormulaC14H26N2O9
Molecular Weight366.37 g/mol
Exact Mass366.16
IUPAC Name6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid
SMILESCNCC(=O)N(O)C1C(O)CC(OC)(C(=O)O)OC1C(O)C(C)CO
InChIInChI=1S/C14H26N2O9/c1-7(6-17)11(20)12-10(16(23)9(19)5-15-2)8(18)4-14(24-3,25-12)13(21)22/h7-8,10-12,15,17-18,20,23H,4-6H2,1-3H3,(H,21,22)
InChIKeyTZZTWVNOPAJZAE-UHFFFAOYSA-N
XLogP-2.64
TPSA169.02 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 5-2.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,4R,5R)-6-[(2R)-1,2-dihydroxy-3-(methylamino)propyl]-4,5-dihydroxy-2-methoxyoxane-2-carboxylic acid
CID 121313131
4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid
CID 91135529
(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583547
(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 58718665
(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583544
(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-(propylamino)oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-methoxy-5-(propylamino)oxane-2-carboxylic acid
CID 102028042
(2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90124691
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-propoxyoxane-2-carboxylic acid
CID 25113110
(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175058181
(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,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 122185465
5-acetamido-4-hydroxy-6-(2-hydroxyacetyl)-2-methoxyoxane-2-carboxylic acid
CID 90979854

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid?
The IUPAC name of 6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid (CID 163990277) is 6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid is CNCC(=O)N(O)C1C(O)CC(OC)(C(=O)O)OC1C(O)C(C)CO.
What is the InChIKey of 6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid?
The InChIKey is TZZTWVNOPAJZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O9/c1-7(6-17)11(20)12-10(16(23)9(19)5-15-2)8(18)4-14(24-3,25-12)13(21)22/h7-8,10-12,15,17-18,20,23H,4-6H2,1-3H3,(H,21,22).
What are the key properties of 6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid?
6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of -2.64, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 163990277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).