3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid

C13H25NO6 — CID 170906120

IUPAC3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid
SMILESCN(CCOCCOCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO6/c1-13(2,3)20-12(17)14(4)6-8-19-10-9-18-7-5-11(15)16/h5-10H2,1-4H3,(H,15,16)
InChIKeyWMKCBRQWLOVYNW-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.36
Rot. Bonds9

About 3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 170906120) has the molecular formula C13H25NO6 and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid
PubChem CID170906120
Molecular FormulaC13H25NO6
Molecular Weight291.34 g/mol
Exact Mass291.17
IUPAC Name3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid
SMILESCN(CCOCCOCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO6/c1-13(2,3)20-12(17)14(4)6-8-19-10-9-18-7-5-11(15)16/h5-10H2,1-4H3,(H,15,16)
InChIKeyWMKCBRQWLOVYNW-UHFFFAOYSA-N
XLogP1.36
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 162097904
2-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 139578947
tert-butyl N-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 178173815
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 6991933
3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 126480426
tert-butyl N-[2-[(2S)-2-aminopropoxy]ethyl]-N-methylcarbamate
CID 166938037
tert-butyl N-[2-(2-hydroxyethoxy)ethyl]-N-methylcarbamate;2-[2-(methylamino)ethoxy]ethanol
CID 158283249
tert-butyl N-methyl-N-[2-(2-penta-1,3-dien-2-yloxyethoxy)ethyl]carbamate
CID 123405533
3-[2-[2-(2-carboxyethoxy)ethyl-methylamino]ethoxy]propanoic acid
CID 170368150
tert-butyl N-[3-(2-isocyanoethoxy)propyl]-N-methylcarbamate
CID 165383523
4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
CID 86615121

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid (CID 170906120) is 3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid is CN(CCOCCOCCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid?
The InChIKey is WMKCBRQWLOVYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO6/c1-13(2,3)20-12(17)14(4)6-8-19-10-9-18-7-5-11(15)16/h5-10H2,1-4H3,(H,15,16).
What are the key properties of 3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 291.34 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 170906120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).