3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid

C17H21NO5 — CID 122146328

IUPAC3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)C1COc2ccccc21)C1CCOCC1
InChIInChI=1S/C17H21NO5/c19-16(20)5-8-18(12-6-9-22-10-7-12)17(21)14-11-23-15-4-2-1-3-13(14)15/h1-4,12,14H,5-11H2,(H,19,20)
InChIKeyQCAZRCKERYKLAB-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.64
Rot. Bonds5

About 3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid

3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid (PubChem CID 122146328) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid
PubChem CID122146328
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)C1COc2ccccc21)C1CCOCC1
InChIInChI=1S/C17H21NO5/c19-16(20)5-8-18(12-6-9-22-10-7-12)17(21)14-11-23-15-4-2-1-3-13(14)15/h1-4,12,14H,5-11H2,(H,19,20)
InChIKeyQCAZRCKERYKLAB-UHFFFAOYSA-N
XLogP1.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020927
N-(2-bromoethyl)-N-cyclopentyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80659005
2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 124677193
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
3-[cyclopropyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid
CID 65054445
2-[(2-amino-2-oxoethyl)-(2,3-dihydro-1-benzofuran-3-carbonyl)amino]acetic acid
CID 107434626
2-[2,3-dihydro-1-benzofuran-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265048
3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209810
3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212252
3-[oxan-4-yl-[3-(2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
CID 122146451
N-piperidin-4-yl-N-propyl-3,4-dihydro-2H-chromene-4-carboxamide;hydrochloride
CID 119825491

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid (CID 122146328) is 3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)C1COc2ccccc21)C1CCOCC1.
What is the InChIKey of 3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid?
The InChIKey is QCAZRCKERYKLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c19-16(20)5-8-18(12-6-9-22-10-7-12)17(21)14-11-23-15-4-2-1-3-13(14)15/h1-4,12,14H,5-11H2,(H,19,20).
What are the key properties of 3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid?
3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 122146328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).