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

C18H25NO10 — CID 135070479

IUPAC(2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESO=C(COCc1ccccc1)N[C@H]1C(C(O)C(O)CO)O[C@](O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C18H25NO10/c20-7-12(22)15(24)16-14(11(21)6-18(27,29-16)17(25)26)19-13(23)9-28-8-10-4-2-1-3-5-10/h1-5,11-12,14-16,20-22,24,27H,6-9H2,(H,19,23)(H,25,26)/t11-,12?,14-,15?,16?,18+/m1/s1
InChIKeyXNLGORKOEBWOBL-NPWVBSTOSA-N
MW415.40 g/mol
LogP-2.67
Rot. Bonds9

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

(2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 135070479) has the molecular formula C18H25NO10 and a molecular weight of 415.40 g/mol. Its IUPAC name is (2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID135070479
Molecular FormulaC18H25NO10
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name(2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESO=C(COCc1ccccc1)N[C@H]1C(C(O)C(O)CO)O[C@](O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C18H25NO10/c20-7-12(22)15(24)16-14(11(21)6-18(27,29-16)17(25)26)19-13(23)9-28-8-10-4-2-1-3-5-10/h1-5,11-12,14-16,20-22,24,27H,6-9H2,(H,19,23)(H,25,26)/t11-,12?,14-,15?,16?,18+/m1/s1
InChIKeyXNLGORKOEBWOBL-NPWVBSTOSA-N
XLogP-2.67
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 5-2.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-phenylacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 22878205
(2S,4S,5S,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 93044160
(4S,5R,6R)-5-(butanoylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174311492
ethyl (4S,5R,6R)-2,4-dihydroxy-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 10600971
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(4R,5R)-2,4-dihydroxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 121291148
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 135070479) is (2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is O=C(COCc1ccccc1)N[C@H]1C(C(O)C(O)CO)O[C@](O)(C(=O)O)C[C@H]1O.
What is the InChIKey of (2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is XNLGORKOEBWOBL-NPWVBSTOSA-N. The full InChI is InChI=1S/C18H25NO10/c20-7-12(22)15(24)16-14(11(21)6-18(27,29-16)17(25)26)19-13(23)9-28-8-10-4-2-1-3-5-10/h1-5,11-12,14-16,20-22,24,27H,6-9H2,(H,19,23)(H,25,26)/t11-,12?,14-,15?,16?,18+/m1/s1.
What are the key properties of (2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
(2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 415.40 g/mol, XLogP of -2.67, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 135070479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).