2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid

C13H18N2O4 — CID 66045441

IUPAC2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid
SMILESC=C(CC)CNC(=O)NC(C)(C(=O)O)c1ccco1
InChIInChI=1S/C13H18N2O4/c1-4-9(2)8-14-12(18)15-13(3,11(16)17)10-6-5-7-19-10/h5-7H,2,4,8H2,1,3H3,(H,16,17)(H2,14,15,18)
InChIKeyLSOTXKLVPRJLGK-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.84
Rot. Bonds6

About 2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid

2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid (PubChem CID 66045441) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid
PubChem CID66045441
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid
SMILESC=C(CC)CNC(=O)NC(C)(C(=O)O)c1ccco1
InChIInChI=1S/C13H18N2O4/c1-4-9(2)8-14-12(18)15-13(3,11(16)17)10-6-5-7-19-10/h5-7H,2,4,8H2,1,3H3,(H,16,17)(H2,14,15,18)
InChIKeyLSOTXKLVPRJLGK-UHFFFAOYSA-N
XLogP1.84
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid?
The IUPAC name of 2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid (CID 66045441) is 2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid is C=C(CC)CNC(=O)NC(C)(C(=O)O)c1ccco1.
What is the InChIKey of 2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid?
The InChIKey is LSOTXKLVPRJLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-9(2)8-14-12(18)15-13(3,11(16)17)10-6-5-7-19-10/h5-7H,2,4,8H2,1,3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid?
2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-2-(2-methylidenebutylcarbamoylamino)propanoic acid is sourced from PubChem (CID 66045441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).