(2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid

C16H19NO5S — CID 124931857

IUPAC(2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)COc1ccc2c(c1)C(=O)CC2)C(=O)O
InChIInChI=1S/C16H19NO5S/c1-23-7-6-13(16(20)21)17-15(19)9-22-11-4-2-10-3-5-14(18)12(10)8-11/h2,4,8,13H,3,5-7,9H2,1H3,(H,17,19)(H,20,21)/t13-/m1/s1
InChIKeyPACUMTQQFNKZCA-CYBMUJFWSA-N
MW337.40 g/mol
LogP1.52
Rot. Bonds8

About (2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid

(2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid (PubChem CID 124931857) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid
PubChem CID124931857
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name(2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)COc1ccc2c(c1)C(=O)CC2)C(=O)O
InChIInChI=1S/C16H19NO5S/c1-23-7-6-13(16(20)21)17-15(19)9-22-11-4-2-10-3-5-14(18)12(10)8-11/h2,4,8,13H,3,5-7,9H2,1H3,(H,17,19)(H,20,21)/t13-/m1/s1
InChIKeyPACUMTQQFNKZCA-CYBMUJFWSA-N
XLogP1.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid with MolForge

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Related Compounds

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)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
(2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid
CID 124931709
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411
N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-phenoxyacetamide
CID 24820045
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107823155
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
2-[[2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetyl]amino]-4-methylsulfanylbutanoic acid
CID 45371003

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid (CID 124931857) is (2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid is CSCC[C@@H](NC(=O)COc1ccc2c(c1)C(=O)CC2)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid?
The InChIKey is PACUMTQQFNKZCA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-23-7-6-13(16(20)21)17-15(19)9-22-11-4-2-10-3-5-14(18)12(10)8-11/h2,4,8,13H,3,5-7,9H2,1H3,(H,17,19)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid has a molecular weight of 337.40 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid is sourced from PubChem (CID 124931857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).