2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid

C12H21NO5 — CID 43467592

IUPAC2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
SMILESCCOC(=O)CCC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-18-9(15)7-6-8(14)13-10(11(16)17)12(2,3)4/h10H,5-7H2,1-4H3,(H,13,14)(H,16,17)
InChIKeyAYIWIWMVCKKFKC-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.95
Rot. Bonds6

About 2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid

2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 43467592) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID43467592
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
SMILESCCOC(=O)CCC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-18-9(15)7-6-8(14)13-10(11(16)17)12(2,3)4/h10H,5-7H2,1-4H3,(H,13,14)(H,16,17)
InChIKeyAYIWIWMVCKKFKC-UHFFFAOYSA-N
XLogP0.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 113353179
ethyl 4-(3-methylbutan-2-ylamino)-4-oxobutanoate
CID 60712403
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61459403
(2R)-2-[3-(ethylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 103927366
2-[(4-ethoxy-4-oxobutanoyl)amino]-4-hydroxybutanoic acid
CID 61242771
2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid
CID 115730734
ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate
CID 60698765
2-[3-(tert-butylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61161778
ethyl 4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutanoate
CID 79030775
(2R)-2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927781
(2R)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoic acid
CID 103926507
3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid
CID 61161007

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid (CID 43467592) is 2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid is CCOC(=O)CCC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is AYIWIWMVCKKFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-18-9(15)7-6-8(14)13-10(11(16)17)12(2,3)4/h10H,5-7H2,1-4H3,(H,13,14)(H,16,17).
What are the key properties of 2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid?
2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 259.30 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).