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

C14H27NO8 — CID 68640681

IUPAC(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCCCCO[C@@]1(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C14H27NO8/c1-2-3-4-5-22-14(13(20)21)6-8(17)10(15)12(23-14)11(19)9(18)7-16/h8-12,16-19H,2-7,15H2,1H3,(H,20,21)/t8-,9+,10+,11+,12+,14-/m0/s1
InChIKeyFVCNAMYGGCEHDF-DZXXBYIOSA-N
MW337.37 g/mol
LogP-1.83
Rot. Bonds9

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

(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 68640681) has the molecular formula C14H27NO8 and a molecular weight of 337.37 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID68640681
Molecular FormulaC14H27NO8
Molecular Weight337.37 g/mol
Exact Mass337.17
IUPAC Name(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCCCCO[C@@]1(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C14H27NO8/c1-2-3-4-5-22-14(13(20)21)6-8(17)10(15)12(23-14)11(19)9(18)7-16/h8-12,16-19H,2-7,15H2,1H3,(H,20,21)/t8-,9+,10+,11+,12+,14-/m0/s1
InChIKeyFVCNAMYGGCEHDF-DZXXBYIOSA-N
XLogP-1.83
TPSA162.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.37
LogP ≤ 5-1.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 101256459
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-propoxyoxane-2-carboxylic acid
CID 25113110
(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
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-(4-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174778648
(2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102333462
(2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 118466997
(2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 90346447
(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 11051050
4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59672519
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 68640681) is (2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCCCCO[C@@]1(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of (2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is FVCNAMYGGCEHDF-DZXXBYIOSA-N. The full InChI is InChI=1S/C14H27NO8/c1-2-3-4-5-22-14(13(20)21)6-8(17)10(15)12(23-14)11(19)9(18)7-16/h8-12,16-19H,2-7,15H2,1H3,(H,20,21)/t8-,9+,10+,11+,12+,14-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 337.37 g/mol, XLogP of -1.83, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 68640681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).