6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid

C12H23NO4 — CID 127261591

IUPAC6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
SMILESCN(CCCCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13(4)9-7-5-6-8-10(14)15/h5-9H2,1-4H3,(H,14,15)
InChIKeyNWRXFDQJTBAVMC-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.50
Rot. Bonds6

About 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid

6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid (PubChem CID 127261591) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
PubChem CID127261591
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
SMILESCN(CCCCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13(4)9-7-5-6-8-10(14)15/h5-9H2,1-4H3,(H,14,15)
InChIKeyNWRXFDQJTBAVMC-UHFFFAOYSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The IUPAC name of 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid (CID 127261591) is 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid is CN(CCCCCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The InChIKey is NWRXFDQJTBAVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)17-11(16)13(4)9-7-5-6-8-10(14)15/h5-9H2,1-4H3,(H,14,15).
What are the key properties of 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid is sourced from PubChem (CID 127261591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).