(3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid

C13H25NO4 — CID 59729474

IUPAC(3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C13H25NO4/c1-9(2)6-10(7-11(15)16)8-14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyPYBXMFXUNZVYRB-JTQLQIEISA-N
MW259.35 g/mol
LogP2.65
Rot. Bonds6

About (3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid

(3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid (PubChem CID 59729474) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
PubChem CID59729474
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C13H25NO4/c1-9(2)6-10(7-11(15)16)8-14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyPYBXMFXUNZVYRB-JTQLQIEISA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid (CID 59729474) is (3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
The InChIKey is PYBXMFXUNZVYRB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25NO4/c1-9(2)6-10(7-11(15)16)8-14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid is sourced from PubChem (CID 59729474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).