5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid

C14H26N2O8 — CID 20793793

IUPAC5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid
SMILESCC(C)NC(CCC(=O)NC1C(O)OC(CO)C(O)C1O)C(=O)O
InChIInChI=1S/C14H26N2O8/c1-6(2)15-7(13(21)22)3-4-9(18)16-10-12(20)11(19)8(5-17)24-14(10)23/h6-8,10-12,14-15,17,19-20,23H,3-5H2,1-2H3,(H,16,18)(H,21,22)
InChIKeyCPYKDBWEHZDIHT-UHFFFAOYSA-N
MW350.37 g/mol
LogP-2.87
Rot. Bonds8

About 5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid

5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid (PubChem CID 20793793) has the molecular formula C14H26N2O8 and a molecular weight of 350.37 g/mol. Its IUPAC name is 5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid
PubChem CID20793793
Molecular FormulaC14H26N2O8
Molecular Weight350.37 g/mol
Exact Mass350.17
IUPAC Name5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid
SMILESCC(C)NC(CCC(=O)NC1C(O)OC(CO)C(O)C1O)C(=O)O
InChIInChI=1S/C14H26N2O8/c1-6(2)15-7(13(21)22)3-4-9(18)16-10-12(20)11(19)8(5-17)24-14(10)23/h6-8,10-12,14-15,17,19-20,23H,3-5H2,1-2H3,(H,16,18)(H,21,22)
InChIKeyCPYKDBWEHZDIHT-UHFFFAOYSA-N
XLogP-2.87
TPSA168.58 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.37
LogP ≤ 5-2.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid?
The IUPAC name of 5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid (CID 20793793) is 5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid.
What is the SMILES notation for 5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid?
The canonical SMILES for 5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid is CC(C)NC(CCC(=O)NC1C(O)OC(CO)C(O)C1O)C(=O)O.
What is the InChIKey of 5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid?
The InChIKey is CPYKDBWEHZDIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O8/c1-6(2)15-7(13(21)22)3-4-9(18)16-10-12(20)11(19)8(5-17)24-14(10)23/h6-8,10-12,14-15,17,19-20,23H,3-5H2,1-2H3,(H,16,18)(H,21,22).
What are the key properties of 5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid?
5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid has a molecular weight of 350.37 g/mol, XLogP of -2.87, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid is sourced from PubChem (CID 20793793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).