(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C22H32N2O9 — CID 166799703

IUPAC(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCC(=O)NCCC(=O)Nc1cc(CCC)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H32N2O9/c1-3-5-12-7-8-14(13(11-12)24-16(26)9-10-23-15(25)6-4-2)32-22-19(29)17(27)18(28)20(33-22)21(30)31/h7-8,11,17-20,22,27-29H,3-6,9-10H2,1-2H3,(H,23,25)(H,24,26)(H,30,31)/t17-,18-,19+,20-,22+/m0/s1
InChIKeyYAGFDWCODPNYPA-SXFAUFNYSA-N
MW468.50 g/mol
LogP0.16
Rot. Bonds11

About (2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 166799703) has the molecular formula C22H32N2O9 and a molecular weight of 468.50 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID166799703
Molecular FormulaC22H32N2O9
Molecular Weight468.50 g/mol
Exact Mass468.21
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCC(=O)NCCC(=O)Nc1cc(CCC)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H32N2O9/c1-3-5-12-7-8-14(13(11-12)24-16(26)9-10-23-15(25)6-4-2)32-22-19(29)17(27)18(28)20(33-22)21(30)31/h7-8,11,17-20,22,27-29H,3-6,9-10H2,1-2H3,(H,23,25)(H,24,26)(H,30,31)/t17-,18-,19+,20-,22+/m0/s1
InChIKeyYAGFDWCODPNYPA-SXFAUFNYSA-N
XLogP0.16
TPSA174.65 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 166799703) is (2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCC(=O)NCCC(=O)Nc1cc(CCC)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-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is YAGFDWCODPNYPA-SXFAUFNYSA-N. The full InChI is InChI=1S/C22H32N2O9/c1-3-5-12-7-8-14(13(11-12)24-16(26)9-10-23-15(25)6-4-2)32-22-19(29)17(27)18(28)20(33-22)21(30)31/h7-8,11,17-20,22,27-29H,3-6,9-10H2,1-2H3,(H,23,25)(H,24,26)(H,30,31)/t17-,18-,19+,20-,22+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 468.50 g/mol, XLogP of 0.16, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166799703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).