2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid

C13H20N2O4 — CID 55096590

IUPAC2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid
SMILESCC(CCc1ccco1)NC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-9(6-7-11-5-4-8-19-11)14-13(18)15(3)10(2)12(16)17/h4-5,8-10H,6-7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyBJLKPJOOZSPFQZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.72
Rot. Bonds6

About 2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid

2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid (PubChem CID 55096590) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid
PubChem CID55096590
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid
SMILESCC(CCc1ccco1)NC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-9(6-7-11-5-4-8-19-11)14-13(18)15(3)10(2)12(16)17/h4-5,8-10H,6-7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyBJLKPJOOZSPFQZ-UHFFFAOYSA-N
XLogP1.72
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(furan-2-yl)propanoyl-methylamino]propanoic acid
CID 62626533
2-[[2-(furan-2-yl)acetyl]-methylamino]propanoic acid
CID 110834471
2-[4-(furan-2-yl)butan-2-ylamino]butanoic acid
CID 64669169
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
(2R)-2-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927814
1-ethyl-3-[4-(furan-2-yl)butan-2-yl]urea
CID 115571916
ethyl N-[4-(furan-2-yl)butan-2-yl]carbamate
CID 60651451
1-tert-butyl-3-[4-(furan-2-yl)butan-2-yl]urea
CID 115571913
4-amino-N-[4-(furan-2-yl)butan-2-yl]-2-methylbutanamide
CID 80543903

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid (CID 55096590) is 2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid is CC(CCc1ccco1)NC(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid?
The InChIKey is BJLKPJOOZSPFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-9(6-7-11-5-4-8-19-11)14-13(18)15(3)10(2)12(16)17/h4-5,8-10H,6-7H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid?
2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-yl)butan-2-ylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 55096590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).