3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid

C12H18N2O4 — CID 115428423

IUPAC3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(NC(=O)NCC(C)(C)C(=O)O)c1ccco1
InChIInChI=1S/C12H18N2O4/c1-8(9-5-4-6-18-9)14-11(17)13-7-12(2,3)10(15)16/h4-6,8H,7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyKGRGAXAHCHUMSV-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.75
Rot. Bonds5

About 3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid

3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 115428423) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID115428423
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
SMILESCC(NC(=O)NCC(C)(C)C(=O)O)c1ccco1
InChIInChI=1S/C12H18N2O4/c1-8(9-5-4-6-18-9)14-11(17)13-7-12(2,3)10(15)16/h4-6,8H,7H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyKGRGAXAHCHUMSV-UHFFFAOYSA-N
XLogP1.75
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(1R)-1-(furan-2-yl)ethyl]urea
CID 97245826
1-[1-(furan-2-yl)ethyl]-3-propylurea
CID 110748894
4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 80540877
1-butyl-3-[1-(furan-2-yl)ethyl]urea
CID 47113388
3-chloro-N-[(1S)-1-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
CID 81400085
2-[1-(furan-2-yl)ethylcarbamoylamino]propanoic acid
CID 61199815
3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid
CID 61199837
3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 104644855
2-cyclopropyl-2-[1-(furan-2-yl)ethylcarbamoylamino]propanoic acid
CID 61197563
2-[2-[1-(furan-2-yl)ethylcarbamoylamino]ethoxy]acetic acid
CID 79464025
1-[(1S)-1-(furan-2-yl)ethyl]-3-phenylurea
CID 51473392
1-[(1R)-1-(furan-2-yl)ethyl]-3-phenylurea
CID 51473393

Frequently Asked Questions

What is the IUPAC name of 3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid (CID 115428423) is 3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid is CC(NC(=O)NCC(C)(C)C(=O)O)c1ccco1.
What is the InChIKey of 3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is KGRGAXAHCHUMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8(9-5-4-6-18-9)14-11(17)13-7-12(2,3)10(15)16/h4-6,8H,7H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid?
3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115428423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).