2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid

C14H27NO3 — CID 65057928

IUPAC2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C1CCOC(C)(CC)C1
InChIInChI=1S/C14H27NO3/c1-5-11(3)15(10-13(16)17)12-7-8-18-14(4,6-2)9-12/h11-12H,5-10H2,1-4H3,(H,16,17)
InChIKeyQSYYXFSQWILZFS-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.52
Rot. Bonds6

About 2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid

2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid (PubChem CID 65057928) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid
PubChem CID65057928
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C1CCOC(C)(CC)C1
InChIInChI=1S/C14H27NO3/c1-5-11(3)15(10-13(16)17)12-7-8-18-14(4,6-2)9-12/h11-12H,5-10H2,1-4H3,(H,16,17)
InChIKeyQSYYXFSQWILZFS-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid (CID 65057928) is 2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid is CCC(C)N(CC(=O)O)C1CCOC(C)(CC)C1.
What is the InChIKey of 2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid?
The InChIKey is QSYYXFSQWILZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-5-11(3)15(10-13(16)17)12-7-8-18-14(4,6-2)9-12/h11-12H,5-10H2,1-4H3,(H,16,17).
What are the key properties of 2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid?
2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid has a molecular weight of 257.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(2-ethyl-2-methyloxan-4-yl)amino]acetic acid is sourced from PubChem (CID 65057928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).