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

C13H24N2O5 — CID 114518044

IUPAC6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)CCCCC(=O)O
InChIInChI=1S/C13H24N2O5/c1-13(2,3)20-12(19)15-9-8-14-10(16)6-4-5-7-11(17)18/h4-9H2,1-3H3,(H,14,16)(H,15,19)(H,17,18)
InChIKeyCZWGYQZEHSFNDO-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.27
Rot. Bonds8

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

6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid (PubChem CID 114518044) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
PubChem CID114518044
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)CCCCC(=O)O
InChIInChI=1S/C13H24N2O5/c1-13(2,3)20-12(19)15-9-8-14-10(16)6-4-5-7-11(17)18/h4-9H2,1-3H3,(H,14,16)(H,15,19)(H,17,18)
InChIKeyCZWGYQZEHSFNDO-UHFFFAOYSA-N
XLogP1.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
tert-butyl N-[2-(4-phosphanylbutanoylamino)ethyl]carbamate
CID 90445538
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 167337700
tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate
CID 54132798
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid (CID 114518044) is 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid is CC(C)(C)OC(=O)NCCNC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid?
The InChIKey is CZWGYQZEHSFNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-13(2,3)20-12(19)15-9-8-14-10(16)6-4-5-7-11(17)18/h4-9H2,1-3H3,(H,14,16)(H,15,19)(H,17,18).
What are the key properties of 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid?
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 114518044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).