2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid

C13H26N2O4 — CID 10423479

IUPAC2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid
SMILESCC(C)(C)OC(=O)NCCCCCCNCC(=O)O
InChIInChI=1S/C13H26N2O4/c1-13(2,3)19-12(18)15-9-7-5-4-6-8-14-10-11(16)17/h14H,4-10H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyIXFYTNVPXKHGOL-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.75
Rot. Bonds9

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

2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid (PubChem CID 10423479) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid.

Molecular Properties

Compound Name2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid
PubChem CID10423479
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid
SMILESCC(C)(C)OC(=O)NCCCCCCNCC(=O)O
InChIInChI=1S/C13H26N2O4/c1-13(2,3)19-12(18)15-9-7-5-4-6-8-14-10-11(16)17/h14H,4-10H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyIXFYTNVPXKHGOL-UHFFFAOYSA-N
XLogP1.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.75
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

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate
CID 123437177
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[3-(6-oxohexylamino)propyl]carbamate
CID 142525218
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid?
The IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid (CID 10423479) is 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid.
What is the SMILES notation for 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid?
The canonical SMILES for 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid is CC(C)(C)OC(=O)NCCCCCCNCC(=O)O.
What is the InChIKey of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid?
The InChIKey is IXFYTNVPXKHGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-13(2,3)19-12(18)15-9-7-5-4-6-8-14-10-11(16)17/h14H,4-10H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid?
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid has a molecular weight of 274.36 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid is sourced from PubChem (CID 10423479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).