(2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C17H23N3O11 — CID 126761015

IUPAC(2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNOCCNC(=O)c1cc(COC(N)=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H23N3O11/c18-17(27)28-6-7-1-2-9(8(5-7)14(24)20-3-4-29-19)30-16-12(23)10(21)11(22)13(31-16)15(25)26/h1-2,5,10-13,16,21-23H,3-4,6,19H2,(H2,18,27)(H,20,24)(H,25,26)/t10-,11-,12+,13-,16+/m0/s1
InChIKeyHNBGPLCAAJVNDE-CQUYNDQOSA-N
MW445.38 g/mol
LogP-2.83
Rot. Bonds9

About (2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 126761015) has the molecular formula C17H23N3O11 and a molecular weight of 445.38 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID126761015
Molecular FormulaC17H23N3O11
Molecular Weight445.38 g/mol
Exact Mass445.13
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNOCCNC(=O)c1cc(COC(N)=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H23N3O11/c18-17(27)28-6-7-1-2-9(8(5-7)14(24)20-3-4-29-19)30-16-12(23)10(21)11(22)13(31-16)15(25)26/h1-2,5,10-13,16,21-23H,3-4,6,19H2,(H2,18,27)(H,20,24)(H,25,26)/t10-,11-,12+,13-,16+/m0/s1
InChIKeyHNBGPLCAAJVNDE-CQUYNDQOSA-N
XLogP-2.83
TPSA233.12 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500445.38
LogP ≤ 5-2.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 126761015) is (2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is NOCCNC(=O)c1cc(COC(N)=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is HNBGPLCAAJVNDE-CQUYNDQOSA-N. The full InChI is InChI=1S/C17H23N3O11/c18-17(27)28-6-7-1-2-9(8(5-7)14(24)20-3-4-29-19)30-16-12(23)10(21)11(22)13(31-16)15(25)26/h1-2,5,10-13,16,21-23H,3-4,6,19H2,(H2,18,27)(H,20,24)(H,25,26)/t10-,11-,12+,13-,16+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 445.38 g/mol, XLogP of -2.83, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 126761015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).