3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid

C13H20N2O5 — CID 66177641

IUPAC3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(CCc1ccco1)NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C13H20N2O5/c1-9(5-6-10-4-3-7-20-10)15-12(18)14-8-13(2,19)11(16)17/h3-4,7,9,19H,5-6,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyAOIVPSUNAIYSNH-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.74
Rot. Bonds7

About 3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66177641) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66177641
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(CCc1ccco1)NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C13H20N2O5/c1-9(5-6-10-4-3-7-20-10)15-12(18)14-8-13(2,19)11(16)17/h3-4,7,9,19H,5-6,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyAOIVPSUNAIYSNH-UHFFFAOYSA-N
XLogP0.74
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-[4-(furan-2-yl)butan-2-yl]urea
CID 115571916
(2R)-2-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927814
1-tert-butyl-3-[4-(furan-2-yl)butan-2-yl]urea
CID 115571913
2-hydroxy-2-methyl-3-(4-methylpentan-2-ylcarbamoylamino)propanoic acid
CID 66176778
3-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2,2-dimethylpropanamide
CID 56796180
3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173440
N-[4-(furan-2-yl)butan-2-yl]-2-(methylamino)acetamide
CID 61249906
N-[(2R)-4-(furan-2-yl)butan-2-yl]-3-methylbutanamide
CID 94153264
N-[4-(furan-2-yl)butan-2-yl]-3-oxobutanamide
CID 61251024
(Z)-4-[4-(furan-2-yl)butan-2-ylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169449
2-[[1-(furan-2-yl)propan-2-ylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65223156
2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid
CID 66177213

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 66177641) is 3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(CCc1ccco1)NC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is AOIVPSUNAIYSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-9(5-6-10-4-3-7-20-10)15-12(18)14-8-13(2,19)11(16)17/h3-4,7,9,19H,5-6,8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 284.31 g/mol, XLogP of 0.74, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66177641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).