3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid

C12H23NO4 — CID 112602117

IUPAC3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid
SMILESCCN(C(=O)COC(C)(C)C)C(C)CC(=O)O
InChIInChI=1S/C12H23NO4/c1-6-13(9(2)7-11(15)16)10(14)8-17-12(3,4)5/h9H,6-8H2,1-5H3,(H,15,16)
InChIKeyOOOVRQKOKPGSSI-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.51
Rot. Bonds6

About 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid

3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid (PubChem CID 112602117) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid
PubChem CID112602117
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid
SMILESCCN(C(=O)COC(C)(C)C)C(C)CC(=O)O
InChIInChI=1S/C12H23NO4/c1-6-13(9(2)7-11(15)16)10(14)8-17-12(3,4)5/h9H,6-8H2,1-5H3,(H,15,16)
InChIKeyOOOVRQKOKPGSSI-UHFFFAOYSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-[1-(4-fluorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950073
N-ethyl-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604773
3-[4-aminobutanoyl(ethyl)amino]butanoic acid
CID 62826769
3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid
CID 62820868
N-(1-hydroxypropan-2-yl)-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115968619
3-[2-aminopropanoyl(ethyl)amino]butanoic acid
CID 62825878
3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid
CID 62821216
3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid
CID 62827242
N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 12636379
5-[butan-2-yl(ethyl)amino]-3-methyl-5-oxopentanoic acid
CID 62965888
3-[ethyl(prop-2-ynoyl)amino]butanoic acid
CID 62821571
3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 62822072

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid (CID 112602117) is 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid is CCN(C(=O)COC(C)(C)C)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid?
The InChIKey is OOOVRQKOKPGSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-13(9(2)7-11(15)16)10(14)8-17-12(3,4)5/h9H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid?
3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]butanoic acid is sourced from PubChem (CID 112602117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).