4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid

C15H28N2O5 — CID 10018649

IUPAC4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)CCC(=O)O
InChIInChI=1S/C15H28N2O5/c1-15(2,3)22-14(21)17-11-7-5-4-6-10-16-12(18)8-9-13(19)20/h4-11H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)
InChIKeyVSPPCGSCNGWZTN-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.05
Rot. Bonds10

About 4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid

4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid (PubChem CID 10018649) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
PubChem CID10018649
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)CCC(=O)O
InChIInChI=1S/C15H28N2O5/c1-15(2,3)22-14(21)17-11-7-5-4-6-10-16-12(18)8-9-13(19)20/h4-11H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)
InChIKeyVSPPCGSCNGWZTN-UHFFFAOYSA-N
XLogP2.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.05
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
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 167337700
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
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
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid
CID 10423479
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid (CID 10018649) is 4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)NCCCCCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid?
The InChIKey is VSPPCGSCNGWZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-15(2,3)22-14(21)17-11-7-5-4-6-10-16-12(18)8-9-13(19)20/h4-11H2,1-3H3,(H,16,18)(H,17,21)(H,19,20).
What are the key properties of 4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid?
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid has a molecular weight of 316.40 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid is sourced from PubChem (CID 10018649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).