tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate

C15H28N2O5 — CID 154932329

IUPACtert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)8-7-9-16-11(18)10-17-13(20)22-15(4,5)6/h7-10H2,1-6H3,(H,16,18)(H,17,20)
InChIKeyHRQAPAISNKJNME-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.75
Rot. Bonds6

About tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate

tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate (PubChem CID 154932329) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
PubChem CID154932329
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Nametert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)8-7-9-16-11(18)10-17-13(20)22-15(4,5)6/h7-10H2,1-6H3,(H,16,18)(H,17,20)
InChIKeyHRQAPAISNKJNME-UHFFFAOYSA-N
XLogP1.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2,2-dihydroxypropylamino)-2-oxoethyl]carbamate
CID 167104195
tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108570337
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108537162
tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
CID 134487192
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
tert-butyl N-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]carbamate
CID 134417923
tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
CID 56765722
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
tert-butyl N-[2-(2-methylsulfonylethylamino)-2-oxoethyl]carbamate
CID 47451849
ditert-butyl pentanedioate
CID 3016405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate?
The IUPAC name of tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate (CID 154932329) is tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate.
What is the SMILES notation for tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate?
The canonical SMILES for tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate is CC(C)(C)OC(=O)CCCNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate?
The InChIKey is HRQAPAISNKJNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)8-7-9-16-11(18)10-17-13(20)22-15(4,5)6/h7-10H2,1-6H3,(H,16,18)(H,17,20).
What are the key properties of tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate?
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate has a molecular weight of 316.40 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate is sourced from PubChem (CID 154932329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).