4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid

C17H25NO3 — CID 65446594

IUPAC4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C17H25NO3/c1-13(2)18(9-3-4-17(19)20)10-7-14-5-6-16-15(12-14)8-11-21-16/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,19,20)
InChIKeyKLTCIGOCLYKWIK-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.74
Rot. Bonds8

About 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid

4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid (PubChem CID 65446594) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid
PubChem CID65446594
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C17H25NO3/c1-13(2)18(9-3-4-17(19)20)10-7-14-5-6-16-15(12-14)8-11-21-16/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,19,20)
InChIKeyKLTCIGOCLYKWIK-UHFFFAOYSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593
2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
CID 122036768
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylcarbamoyl bromide
CID 115194145
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
CID 65444695
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid
CID 66114817
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxypentan-3-one
CID 79617126
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid
CID 122071314
3-(2,3-dihydro-1-benzofuran-5-yl)-N,N-diphenylpropanamide
CID 154932181
6-amino-1-(2,3-dihydro-1-benzofuran-5-yl)heptan-3-one
CID 116571723
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-6-methylheptan-3-one
CID 116553577
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid
CID 122037040

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid (CID 65446594) is 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid?
The InChIKey is KLTCIGOCLYKWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(2)18(9-3-4-17(19)20)10-7-14-5-6-16-15(12-14)8-11-21-16/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid?
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 65446594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).