(3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid

C14H19NO5 — CID 65494099

IUPAC(3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)c1ccc(=O)oc1)CC(=O)O
InChIInChI=1S/C14H19NO5/c1-9(2)5-10(6-12(16)17)7-15-14(19)11-3-4-13(18)20-8-11/h3-4,8-10H,5-7H2,1-2H3,(H,15,19)(H,16,17)/t10-/m0/s1
InChIKeyJQAZYAULAULAHS-JTQLQIEISA-N
MW281.31 g/mol
LogP1.51
Rot. Bonds7

About (3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid

(3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid (PubChem CID 65494099) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid
PubChem CID65494099
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)c1ccc(=O)oc1)CC(=O)O
InChIInChI=1S/C14H19NO5/c1-9(2)5-10(6-12(16)17)7-15-14(19)11-3-4-13(18)20-8-11/h3-4,8-10H,5-7H2,1-2H3,(H,15,19)(H,16,17)/t10-/m0/s1
InChIKeyJQAZYAULAULAHS-JTQLQIEISA-N
XLogP1.51
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid (CID 65494099) is (3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)c1ccc(=O)oc1)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid?
The InChIKey is JQAZYAULAULAHS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19NO5/c1-9(2)5-10(6-12(16)17)7-15-14(19)11-3-4-13(18)20-8-11/h3-4,8-10H,5-7H2,1-2H3,(H,15,19)(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[[(6-oxopyran-3-carbonyl)amino]methyl]hexanoic acid is sourced from PubChem (CID 65494099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).