6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid

C11H19NO5 — CID 91098300

IUPAC6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid
SMILESCC(C)(C)OC(=O)NCCCCC(=O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-11(2,3)17-10(16)12-7-5-4-6-8(13)9(14)15/h4-7H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyPRRTYNUBJBJYSW-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.34
Rot. Bonds6

About 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid

6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid (PubChem CID 91098300) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid
PubChem CID91098300
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid
SMILESCC(C)(C)OC(=O)NCCCCC(=O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-11(2,3)17-10(16)12-7-5-4-6-8(13)9(14)15/h4-7H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyPRRTYNUBJBJYSW-UHFFFAOYSA-N
XLogP1.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentanoate
CID 83488191
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608
bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid (CID 91098300) is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid is CC(C)(C)OC(=O)NCCCCC(=O)C(=O)O.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid?
The InChIKey is PRRTYNUBJBJYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-11(2,3)17-10(16)12-7-5-4-6-8(13)9(14)15/h4-7H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid?
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid has a molecular weight of 245.27 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid is sourced from PubChem (CID 91098300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).