4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid

C20H34N2O15 — CID 91846169

About 4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid

4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid (PubChem CID 91846169) has the molecular formula C20H34N2O15 and a molecular weight of 542.49 g/mol. Its IUPAC name is 4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
• PubChem CID: 91846169
• Molecular Formula: C20H34N2O15
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.20
• IUPAC Name: 4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)NC(=O)CCC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C20H34N2O15/c23-5-8(21-11(27)1-3-13(29)30)19(16(33)9(26)6-24)37-20-15(22-12(28)2-4-14(31)32)18(35)17(34)10(7-25)36-20/h8-10,15-20,23-26,33-35H,1-7H2,(H,21,27)(H,22,28)(H,29,30)(H,31,32)/t8-,9+,10+,15+,16-,17+,18+,19+,20-/m0/s1
• InChIKey: HWJZEKPNWFIKPW-SDJLANPDSA-N
• XLogP: -5.78
• TPSA: 292.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	-5.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid (CID 91846169) is 4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)NC(=O)CCC(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of 4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?

The InChIKey is HWJZEKPNWFIKPW-SDJLANPDSA-N. The full InChI is InChI=1S/C20H34N2O15/c23-5-8(21-11(27)1-3-13(29)30)19(16(33)9(26)6-24)37-20-15(22-12(28)2-4-14(31)32)18(35)17(34)10(7-25)36-20/h8-10,15-20,23-26,33-35H,1-7H2,(H,21,27)(H,22,28)(H,29,30)(H,31,32)/t8-,9+,10+,15+,16-,17+,18+,19+,20-/m0/s1.

What are the key properties of 4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid?

4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 542.49 g/mol, XLogP of -5.78, 16 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-(3-carboxypropanoylamino)-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91846169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).