4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid

C12H23NO4 — CID 65285506

IUPAC4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid
SMILESCC(C)OC(=O)NCCC(C)(C)CCC(=O)O
InChIInChI=1S/C12H23NO4/c1-9(2)17-11(16)13-8-7-12(3,4)6-5-10(14)15/h9H,5-8H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyLKZFMRONMCQTPP-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.40
Rot. Bonds7

About 4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid

4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid (PubChem CID 65285506) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid
PubChem CID65285506
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid
SMILESCC(C)OC(=O)NCCC(C)(C)CCC(=O)O
InChIInChI=1S/C12H23NO4/c1-9(2)17-11(16)13-8-7-12(3,4)6-5-10(14)15/h9H,5-8H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyLKZFMRONMCQTPP-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
4,4-dimethyl-6-(propan-2-ylcarbamoylamino)hexanoic acid
CID 65284966
6-(2-cyclopropylpropanoylamino)-4,4-dimethylhexanoic acid
CID 83147001
4,4-dimethyl-6-(3,4,4-trimethylpentanoylamino)hexanoic acid
CID 65284261
4,4-dimethyl-6-(propanoylamino)hexanoic acid
CID 65284298
4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid
CID 83142689
4,4-dimethyl-6-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]hexanoic acid
CID 65288816
6-[[ethyl(propan-2-yl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65289831
6-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65287485
4,4-dimethyl-6-[[3-(methylamino)-3-oxopropyl]carbamoylamino]hexanoic acid
CID 65287428
6-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4,4-dimethylhexanoic acid
CID 65286271
6-[[2-(tert-butylamino)acetyl]amino]-4,4-dimethylhexanoic acid
CID 79257053

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid (CID 65285506) is 4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid is CC(C)OC(=O)NCCC(C)(C)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid?
The InChIKey is LKZFMRONMCQTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(2)17-11(16)13-8-7-12(3,4)6-5-10(14)15/h9H,5-8H2,1-4H3,(H,13,16)(H,14,15).
What are the key properties of 4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid?
4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(propan-2-yloxycarbonylamino)hexanoic acid is sourced from PubChem (CID 65285506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).