2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid

C15H20N2O4 — CID 124677193

IUPAC2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)[C@@H]1COc2ccccc21
InChIInChI=1S/C15H20N2O4/c1-16(2)7-8-17(9-14(18)19)15(20)12-10-21-13-6-4-3-5-11(12)13/h3-6,12H,7-10H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyLFRZZRKUSGEJNG-GFCCVEGCSA-N
MW292.34 g/mol
LogP0.64
Rot. Bonds6

About 2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid

2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 124677193) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID124677193
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)[C@@H]1COc2ccccc21
InChIInChI=1S/C15H20N2O4/c1-16(2)7-8-17(9-14(18)19)15(20)12-10-21-13-6-4-3-5-11(12)13/h3-6,12H,7-10H2,1-2H3,(H,18,19)/t12-/m1/s1
InChIKeyLFRZZRKUSGEJNG-GFCCVEGCSA-N
XLogP0.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[3,4-dihydro-2H-chromene-4-carbonyl(ethyl)amino]acetic acid
CID 63709185
2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid
CID 124696109
2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 63708820
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
2-[methyl-(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]acetic acid
CID 104524795
3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid
CID 122146328
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 119346810
N-(3-amino-2,2-dimethylpropyl)-N-propyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 79663424
N-(2-bromoethyl)-N-cyclopentyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80659005
1-(2,3-dihydro-1-benzofuran-3-yl)-4-methylpent-4-en-1-one
CID 114473710

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid (CID 124677193) is 2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)[C@@H]1COc2ccccc21.
What is the InChIKey of 2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is LFRZZRKUSGEJNG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-16(2)7-8-17(9-14(18)19)15(20)12-10-21-13-6-4-3-5-11(12)13/h3-6,12H,7-10H2,1-2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of 2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 292.34 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 124677193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).