2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid

C19H17NO6 — CID 124931713

IUPAC2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C19H17NO6/c21-17(20-10-18(22)23)11-25-14-7-5-12(6-8-14)16-9-13-3-1-2-4-15(13)19(24)26-16/h1-8,16H,9-11H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyFEPRFJXRLGIFRQ-INIZCTEOSA-N
MW355.35 g/mol
LogP1.72
Rot. Bonds6

About 2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid

2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid (PubChem CID 124931713) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid
PubChem CID124931713
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C19H17NO6/c21-17(20-10-18(22)23)11-25-14-7-5-12(6-8-14)16-9-13-3-1-2-4-15(13)19(24)26-16/h1-8,16H,9-11H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyFEPRFJXRLGIFRQ-INIZCTEOSA-N
XLogP1.72
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid
CID 91927950
(2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid
CID 124931709
(2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid
CID 124931984
4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile
CID 7055598
(2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid
CID 124931999
3-[4-[hydroxy(oxido)amino]phenyl]-3,4-dihydroisochromen-1-one
CID 163142698
N-(2-amino-2-sulfanylideneethyl)-2-phenoxyacetamide
CID 61126897
2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]acetic acid
CID 9157069
N-(hydroxymethyl)-2-phenoxyacetamide
CID 12769641
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968
2-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]acetyl]amino]acetic acid
CID 3035470
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750973

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid (CID 124931713) is 2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid is O=C(O)CNC(=O)COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of 2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid?
The InChIKey is FEPRFJXRLGIFRQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17NO6/c21-17(20-10-18(22)23)11-25-14-7-5-12(6-8-14)16-9-13-3-1-2-4-15(13)19(24)26-16/h1-8,16H,9-11H2,(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of 2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid?
2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid has a molecular weight of 355.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid is sourced from PubChem (CID 124931713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).