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

C22H23NO6S — CID 124931709

IUPAC(2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)O
InChIInChI=1S/C22H23NO6S/c1-30-11-10-18(21(25)26)23-20(24)13-28-16-8-6-14(7-9-16)19-12-15-4-2-3-5-17(15)22(27)29-19/h2-9,18-19H,10-13H2,1H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1
InChIKeyFCEJUIWAMCQBAA-RBUKOAKNSA-N
MW429.49 g/mol
LogP2.84
Rot. Bonds9

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

(2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid (PubChem CID 124931709) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid
PubChem CID124931709
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)O
InChIInChI=1S/C22H23NO6S/c1-30-11-10-18(21(25)26)23-20(24)13-28-16-8-6-14(7-9-16)19-12-15-4-2-3-5-17(15)22(27)29-19/h2-9,18-19H,10-13H2,1H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1
InChIKeyFCEJUIWAMCQBAA-RBUKOAKNSA-N
XLogP2.84
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid
CID 124931984
2-[4-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetic acid
CID 91927950
2-[[2-[4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]acetic acid
CID 124931713
(2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid
CID 124931999
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
(2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid
CID 124931857
2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]-3-phenylpropanoic acid
CID 91927940
(2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid
CID 124931874
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid (CID 124931709) is (2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid is CSCC[C@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid?
The InChIKey is FCEJUIWAMCQBAA-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-30-11-10-18(21(25)26)23-20(24)13-28-16-8-6-14(7-9-16)19-12-15-4-2-3-5-17(15)22(27)29-19/h2-9,18-19H,10-13H2,1H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid has a molecular weight of 429.49 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid is sourced from PubChem (CID 124931709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).