(2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

C18H28NO11- — CID 59660479

IUPAC(2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)NC1C(O)OC(CO)[C@H](CCOCC[C@@H]2OC(C(=O)[O-])=C[C@H](O)C2O)[C@@H]1O
InChIInChI=1S/C18H29NO11/c1-8(21)19-14-15(23)9(13(7-20)30-18(14)27)2-4-28-5-3-11-16(24)10(22)6-12(29-11)17(25)26/h6,9-11,13-16,18,20,22-24,27H,2-5,7H2,1H3,(H,19,21)(H,25,26)/p-1/t9-,10-,11-,13?,14?,15-,16?,18?/m0/s1
InChIKeyGDPKHRBJDNUCJH-BKSJBHMGSA-M
MW434.42 g/mol
LogP-4.27
Rot. Bonds9

About (2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

(2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 59660479) has the molecular formula C18H28NO11- and a molecular weight of 434.42 g/mol. Its IUPAC name is (2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name(2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID59660479
Molecular FormulaC18H28NO11-
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name(2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)NC1C(O)OC(CO)[C@H](CCOCC[C@@H]2OC(C(=O)[O-])=C[C@H](O)C2O)[C@@H]1O
InChIInChI=1S/C18H29NO11/c1-8(21)19-14-15(23)9(13(7-20)30-18(14)27)2-4-28-5-3-11-16(24)10(22)6-12(29-11)17(25)26/h6,9-11,13-16,18,20,22-24,27H,2-5,7H2,1H3,(H,19,21)(H,25,26)/p-1/t9-,10-,11-,13?,14?,15-,16?,18?/m0/s1
InChIKeyGDPKHRBJDNUCJH-BKSJBHMGSA-M
XLogP-4.27
TPSA198.07 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500434.42
LogP ≤ 5-4.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Related Compounds

(2R,3R,4S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 46926233
(2S,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 100956914
sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 142875270
N-[(2R,3S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 131118562
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 10466144
N-[(3R,4S,5R,6S)-5-amino-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 139572683
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
N-[2,5-dihydroxy-4,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 71079558

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of (2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 59660479) is (2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for (2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for (2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is CC(=O)NC1C(O)OC(CO)[C@H](CCOCC[C@@H]2OC(C(=O)[O-])=C[C@H](O)C2O)[C@@H]1O.
What is the InChIKey of (2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is GDPKHRBJDNUCJH-BKSJBHMGSA-M. The full InChI is InChI=1S/C18H29NO11/c1-8(21)19-14-15(23)9(13(7-20)30-18(14)27)2-4-28-5-3-11-16(24)10(22)6-12(29-11)17(25)26/h6,9-11,13-16,18,20,22-24,27H,2-5,7H2,1H3,(H,19,21)(H,25,26)/p-1/t9-,10-,11-,13?,14?,15-,16?,18?/m0/s1.
What are the key properties of (2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
(2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 434.42 g/mol, XLogP of -4.27, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 59660479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).