4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid

C12H22N2O5 — CID 114285759

IUPAC4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid
SMILESCCOC(=O)C(C)NC(=O)NCCC(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-5-19-9(15)8(2)14-11(18)13-7-6-12(3,4)10(16)17/h8H,5-7H2,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyAEMFCXDBLMKTNZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.74
Rot. Bonds7

About 4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid

4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid (PubChem CID 114285759) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid
PubChem CID114285759
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid
SMILESCCOC(=O)C(C)NC(=O)NCCC(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-5-19-9(15)8(2)14-11(18)13-7-6-12(3,4)10(16)17/h8H,5-7H2,1-4H3,(H,16,17)(H2,13,14,18)
InChIKeyAEMFCXDBLMKTNZ-UHFFFAOYSA-N
XLogP0.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]propanoic acid
CID 61499075
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
(2R)-2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927781
2-[[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]methyl]butanoic acid
CID 65221246
3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 64701267
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 61498748
ethyl 3-[(1-butoxy-1-oxopropan-2-yl)carbamoylamino]-2-methylpropanoate
CID 58929052
4-[[(2R)-2-(carbamoylamino)pentanoyl]amino]-2,2-dimethylbutanoic acid
CID 122126162
ethyl 2-[(2-amino-2-methylpropanoyl)amino]propanoate
CID 61498902
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61499247
5-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]hexanoic acid
CID 82848167
ethyl (2S)-2-acetamidopropanoate
CID 11805045

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid (CID 114285759) is 4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid is CCOC(=O)C(C)NC(=O)NCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid?
The InChIKey is AEMFCXDBLMKTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-5-19-9(15)8(2)14-11(18)13-7-6-12(3,4)10(16)17/h8H,5-7H2,1-4H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid?
4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 114285759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).