2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid

C15H27NO4 — CID 120606679

IUPAC2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid
SMILESCCCCC(CC)C(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C15H27NO4/c1-3-5-7-11(4-2)14(17)16-13(15(18)19)12-8-6-9-20-10-12/h11-13H,3-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHBRXDQULTVLSDM-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.20
Rot. Bonds8

About 2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid

2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid (PubChem CID 120606679) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid
PubChem CID120606679
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid
SMILESCCCCC(CC)C(=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C15H27NO4/c1-3-5-7-11(4-2)14(17)16-13(15(18)19)12-8-6-9-20-10-12/h11-13H,3-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHBRXDQULTVLSDM-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethoxypropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120549024
2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547768
2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547953
2-(oxan-3-yl)-2-[(2-pentylsulfonylacetyl)amino]acetic acid
CID 120548878
2-[2-(2,2-dimethylpropanoylamino)propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120549000
(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770
2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548446
N-cyclopentyl-2-ethylhexanamide
CID 4146053
2-(oxan-3-yl)butanoic acid
CID 82411862
N-(2-amino-1-cyclohexylethyl)-2-ethylhexanamide
CID 81486044
2-(oxan-3-yl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]acetic acid
CID 120547811

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid (CID 120606679) is 2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid is CCCCC(CC)C(=O)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid?
The InChIKey is HBRXDQULTVLSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-3-5-7-11(4-2)14(17)16-13(15(18)19)12-8-6-9-20-10-12/h11-13H,3-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid?
2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid has a molecular weight of 285.38 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexanoylamino)-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120606679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).