2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid

C15H21NO5S — CID 122071314

IUPAC2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H21NO5S/c1-2-7-16(11-15(17)18)22(19,20)9-6-12-3-4-14-13(10-12)5-8-21-14/h3-4,10H,2,5-9,11H2,1H3,(H,17,18)
InChIKeyKSWAJCVTGPMRNL-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.29
Rot. Bonds8

About 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid (PubChem CID 122071314) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid
PubChem CID122071314
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H21NO5S/c1-2-7-16(11-15(17)18)22(19,20)9-6-12-3-4-14-13(10-12)5-8-21-14/h3-4,10H,2,5-9,11H2,1H3,(H,17,18)
InChIKeyKSWAJCVTGPMRNL-UHFFFAOYSA-N
XLogP1.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid
CID 122068972
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid
CID 65446594
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
CID 65444695
ethyl 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propylamino]acetate
CID 65446307
2-[2,3-dihydro-1-benzofuran-5-carbonyl(propyl)amino]acetic acid
CID 61013012
(2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid
CID 122069831
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylcarbamoyl bromide
CID 115194145
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)-4-methylpentan-3-one
CID 79047128
2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride
CID 129008187
3-[3-[[benzenesulfonyl(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenyl]propanoic acid
CID 18376110

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid (CID 122071314) is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid is CCCN(CC(=O)O)S(=O)(=O)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid?
The InChIKey is KSWAJCVTGPMRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-2-7-16(11-15(17)18)22(19,20)9-6-12-3-4-14-13(10-12)5-8-21-14/h3-4,10H,2,5-9,11H2,1H3,(H,17,18).
What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid?
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid has a molecular weight of 327.40 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-propylamino]acetic acid is sourced from PubChem (CID 122071314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).