3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid

C12H18N2O4 — CID 61420829

IUPAC3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid
SMILESCCN(Cc1ccco1)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-14(9-10-5-4-8-18-10)12(17)13(2)7-6-11(15)16/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyGFJFKUBVVMYORN-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.63
Rot. Bonds6

About 3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid

3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid (PubChem CID 61420829) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid
PubChem CID61420829
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid
SMILESCCN(Cc1ccco1)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-14(9-10-5-4-8-18-10)12(17)13(2)7-6-11(15)16/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyGFJFKUBVVMYORN-UHFFFAOYSA-N
XLogP1.63
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[ethyl(furan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61420879
1-ethyl-1-(furan-2-ylmethyl)-3,3-dimethylurea
CID 115581572
3-[furan-2-ylmethyl(pentanoyl)amino]propanoic acid
CID 82323491
3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid
CID 61008139
3-[ethylsulfonyl(furan-2-ylmethyl)amino]propanoic acid
CID 50894680
3-[ethyl-[ethyl(furan-2-ylmethyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853925
2-[[ethyl(furan-2-ylmethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263712
3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
CID 162128156
3-[cyclopropanecarbonyl(furan-2-ylmethyl)amino]propanoic acid
CID 82323935
2-[[furan-2-ylmethyl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid
CID 79270355
N-ethyl-N-(furan-2-ylmethyl)-2-hydroxy-2-methylpropanamide
CID 103429605
3-[ethyl-[1-(furan-2-yl)propan-2-yl]amino]propanoic acid
CID 65062809

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid (CID 61420829) is 3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid is CCN(Cc1ccco1)C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid?
The InChIKey is GFJFKUBVVMYORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-14(9-10-5-4-8-18-10)12(17)13(2)7-6-11(15)16/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of 3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid?
3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid is sourced from PubChem (CID 61420829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).