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

C16H21NO11 — CID 25098914

IUPAC(2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc(O)c1O
InChIInChI=1S/C16H21NO11/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27)/t7-,9+,11+,12-,13?,14-/m0/s1
InChIKeyDZGUVNHTZMXFAA-UVSMUSTASA-N
MW403.34 g/mol
LogP-3.21
Rot. Bonds6

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

(2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 25098914) has the molecular formula C16H21NO11 and a molecular weight of 403.34 g/mol. Its IUPAC name is (2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid
PubChem CID25098914
Molecular FormulaC16H21NO11
Molecular Weight403.34 g/mol
Exact Mass403.11
IUPAC Name(2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc(O)c1O
InChIInChI=1S/C16H21NO11/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27)/t7-,9+,11+,12-,13?,14-/m0/s1
InChIKeyDZGUVNHTZMXFAA-UVSMUSTASA-N
XLogP-3.21
TPSA217.24 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.34
LogP ≤ 5-3.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid (CID 25098914) is (2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid is O=C(N[C@@H](CO)C(=O)O)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc(O)c1O.
What is the InChIKey of (2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is DZGUVNHTZMXFAA-UVSMUSTASA-N. The full InChI is InChI=1S/C16H21NO11/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27)/t7-,9+,11+,12-,13?,14-/m0/s1.
What are the key properties of (2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 403.34 g/mol, XLogP of -3.21, 6 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 25098914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).