3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid

C12H17NO4 — CID 61008139

IUPAC3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCc1ccco1
InChIInChI=1S/C12H17NO4/c1-2-13(8-7-12(15)16)11(14)6-5-10-4-3-9-17-10/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyRWBVKEZOQRLDJJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.54
Rot. Bonds7

About 3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid

3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid (PubChem CID 61008139) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid
PubChem CID61008139
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCc1ccco1
InChIInChI=1S/C12H17NO4/c1-2-13(8-7-12(15)16)11(14)6-5-10-4-3-9-17-10/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyRWBVKEZOQRLDJJ-UHFFFAOYSA-N
XLogP1.54
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloroethyl)-N-ethyl-3-(furan-2-yl)propanamide
CID 63395584
methyl 2-[ethyl-[3-(furan-2-yl)propanoyl]amino]acetate
CID 54979232
3-[ethyl-[ethyl(furan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61420879
3-[furan-2-ylmethyl(pentanoyl)amino]propanoic acid
CID 82323491
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-3-(furan-2-yl)propanamide
CID 79667566
3-[[ethyl(furan-2-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61420829
2-[3-(furan-2-yl)propanoyl-methylamino]acetic acid
CID 28778124
3-[ethyl-[2-[furan-2-carbonyl(methyl)amino]acetyl]amino]propanoic acid
CID 61008405
3-(furan-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)propanamide
CID 115902257
2-[tert-butyl-[3-(furan-2-yl)propanoyl]amino]acetic acid
CID 79266775
3-[ethyl-[1-(furan-2-yl)propan-2-yl]amino]propanoic acid
CID 65062809
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(furan-2-yl)propanamide
CID 78801443

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid (CID 61008139) is 3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)CCc1ccco1.
What is the InChIKey of 3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid?
The InChIKey is RWBVKEZOQRLDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-13(8-7-12(15)16)11(14)6-5-10-4-3-9-17-10/h3-4,9H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid?
3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(furan-2-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 61008139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).