3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid

C11H20N2O5 — CID 64701267

IUPAC3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCCOC(=O)C(C)NC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C11H20N2O5/c1-5-18-9(16)7(2)12-10(17)13-11(3,4)6-8(14)15/h7H,5-6H2,1-4H3,(H,14,15)(H2,12,13,17)
InChIKeyZIJCQZWFTAIKOK-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.49
Rot. Bonds6

About 3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid

3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 64701267) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID64701267
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCCOC(=O)C(C)NC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C11H20N2O5/c1-5-18-9(16)7(2)12-10(17)13-11(3,4)6-8(14)15/h7H,5-6H2,1-4H3,(H,14,15)(H2,12,13,17)
InChIKeyZIJCQZWFTAIKOK-UHFFFAOYSA-N
XLogP0.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 64700892
3-methyl-3-(octan-2-ylcarbamoylamino)butanoic acid
CID 64700091
(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
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]propanoic acid
CID 61499075
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]pentanedioic acid
CID 61499191
ethyl 2-[(2-amino-2-methylbutanoyl)amino]propanoate
CID 79805903
4-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-2,2-dimethylbutanoic acid
CID 114285759
ethyl 2-[(2-amino-2-methylpropanoyl)amino]propanoate
CID 61498902
3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
CID 61498801
5-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]hexanoic acid
CID 82848167

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid (CID 64701267) is 3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid is CCOC(=O)C(C)NC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is ZIJCQZWFTAIKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-5-18-9(16)7(2)12-10(17)13-11(3,4)6-8(14)15/h7H,5-6H2,1-4H3,(H,14,15)(H2,12,13,17).
What are the key properties of 3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid?
3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 260.29 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64701267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).