butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate

C13H26N2O3 — CID 113406977

IUPACbutyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate
SMILESCCCCOC(=O)CNC(C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-6-7-8-18-11(16)9-14-10(2)12(17)15-13(3,4)5/h10,14H,6-9H2,1-5H3,(H,15,17)
InChIKeyKGYKIGDCYNLAPV-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.22
Rot. Bonds7

About butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate

butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate (PubChem CID 113406977) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate
PubChem CID113406977
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namebutyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate
SMILESCCCCOC(=O)CNC(C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-6-7-8-18-11(16)9-14-10(2)12(17)15-13(3,4)5/h10,14H,6-9H2,1-5H3,(H,15,17)
InChIKeyKGYKIGDCYNLAPV-UHFFFAOYSA-N
XLogP1.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]acetate
CID 60681488
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pentyl 2-(propan-2-ylamino)acetate
CID 61304310
butyl 2-(but-3-yn-2-ylamino)acetate
CID 114416491
N-tert-butyl-2-[[2-(methylamino)-2-oxoethyl]amino]propanamide
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ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60677364
butyl (3R)-3-amino-5-(tert-butylamino)-5-oxopentanoate
CID 118899192
butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
CID 167423962
N-tert-butyl-2-[(4-propoxyphenyl)methylamino]propanamide
CID 115588909
2-(3-aminopropylamino)-N-tert-butylpropanamide
CID 62274878
butyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422793

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate?
The IUPAC name of butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate (CID 113406977) is butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate.
What is the SMILES notation for butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate?
The canonical SMILES for butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate is CCCCOC(=O)CNC(C)C(=O)NC(C)(C)C.
What is the InChIKey of butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate?
The InChIKey is KGYKIGDCYNLAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-7-8-18-11(16)9-14-10(2)12(17)15-13(3,4)5/h10,14H,6-9H2,1-5H3,(H,15,17).
What are the key properties of butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate?
butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate has a molecular weight of 258.36 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate is sourced from PubChem (CID 113406977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).