4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid

C12H18N2O4 — CID 80540877

IUPAC4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)NC(C)c1ccco1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8(11(15)16)5-6-13-12(17)14-9(2)10-4-3-7-18-10/h3-4,7-9H,5-6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyMYFALTIPCPJCJE-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.75
Rot. Bonds6

About 4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid

4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid (PubChem CID 80540877) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid
PubChem CID80540877
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)NC(C)c1ccco1)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8(11(15)16)5-6-13-12(17)14-9(2)10-4-3-7-18-10/h3-4,7-9H,5-6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyMYFALTIPCPJCJE-UHFFFAOYSA-N
XLogP1.75
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

1-[1-(furan-2-yl)ethyl]-3-propylurea
CID 110748894
1-butyl-3-[1-(furan-2-yl)ethyl]urea
CID 47113388
2-[2-[1-(furan-2-yl)ethylcarbamoylamino]ethoxy]acetic acid
CID 79464025
2-[1-(furan-2-yl)ethylcarbamoylamino]propanoic acid
CID 61199815
3-[1-(furan-2-yl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428423
4-[2-(furan-2-carbonylamino)propanoylamino]-2-methylbutanoic acid
CID 80537997
1-[(1S)-1-(furan-2-yl)ethyl]-3-phenylurea
CID 51473392
1-[(1R)-1-(furan-2-yl)ethyl]-3-phenylurea
CID 51473393
2-methyl-5-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]pentanoic acid
CID 104686399
3-[[1-(furan-2-yl)ethylcarbamoylamino]methyl]benzoic acid
CID 61199837
N-[1-(furan-2-yl)ethyl]acetamide
CID 22460009
2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 80540549

Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid (CID 80540877) is 4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid is CC(CCNC(=O)NC(C)c1ccco1)C(=O)O.
What is the InChIKey of 4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid?
The InChIKey is MYFALTIPCPJCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8(11(15)16)5-6-13-12(17)14-9(2)10-4-3-7-18-10/h3-4,7-9H,5-6H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid?
4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-2-yl)ethylcarbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80540877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).