2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid

C13H25NO3 — CID 79268341

IUPAC2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid
SMILESCCC1CC(N(CC(=O)O)C(C)(C)C)CCO1
InChIInChI=1S/C13H25NO3/c1-5-11-8-10(6-7-17-11)14(9-12(15)16)13(2,3)4/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyXOACTFYDKWBOND-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds4

About 2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid

2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid (PubChem CID 79268341) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid
PubChem CID79268341
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid
SMILESCCC1CC(N(CC(=O)O)C(C)(C)C)CCO1
InChIInChI=1S/C13H25NO3/c1-5-11-8-10(6-7-17-11)14(9-12(15)16)13(2,3)4/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyXOACTFYDKWBOND-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[tert-butyl(cyclopentyl)amino]acetic acid
CID 79268396
2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid
CID 65065500
2-[cyclopentyl-(2-propyloxan-4-yl)amino]acetic acid
CID 65058458
1-[(2S,4S)-2-ethyloxan-4-yl]-1,3-dimethylurea
CID 126729792
2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid
CID 95335801
2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266504
ethyl N-[(2S,4S)-2-ethyloxan-4-yl]-N-methylcarbamate
CID 126729772
2-[tert-butyl-(1,1-dioxothian-4-yl)amino]acetic acid
CID 79269055
2-[tert-butyl(thian-3-yl)amino]acetic acid
CID 79269334
tert-butyl N-cyclopropyl-N-[2-[(2-ethyloxan-4-yl)amino]ethyl]carbamate
CID 107246501
2-ethyl-N-(3-hydroxy-2,3-dimethylbutan-2-yl)oxane-4-carboxamide
CID 136521957
1-[3-(dimethylamino)azetidin-1-yl]-2-(2-ethyloxan-4-yl)ethanone
CID 167787695

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid (CID 79268341) is 2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid is CCC1CC(N(CC(=O)O)C(C)(C)C)CCO1.
What is the InChIKey of 2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid?
The InChIKey is XOACTFYDKWBOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-11-8-10(6-7-17-11)14(9-12(15)16)13(2,3)4/h10-11H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid?
2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid has a molecular weight of 243.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid is sourced from PubChem (CID 79268341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).