2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid

C18H23NO7S — CID 45369561

IUPAC2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O)C(=O)O
InChIInChI=1S/C18H23NO7S/c1-18(2)8-13(21)16-12(20)6-10(7-14(16)26-18)25-9-15(22)19-11(17(23)24)4-5-27-3/h6-7,11,20H,4-5,8-9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyKUCNEGXKHSMELJ-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.84
Rot. Bonds8

About 2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 45369561) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID45369561
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Name2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O)C(=O)O
InChIInChI=1S/C18H23NO7S/c1-18(2)8-13(21)16-12(20)6-10(7-14(16)26-18)25-9-15(22)19-11(17(23)24)4-5-27-3/h6-7,11,20H,4-5,8-9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyKUCNEGXKHSMELJ-UHFFFAOYSA-N
XLogP1.84
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R,3S)-2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-3-methylpentanoic acid
CID 51809122
N-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide
CID 110207200
2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-(1,3-thiazol-2-yl)acetamide
CID 8016128
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetamide
CID 98139928
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
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
(2S)-4-methylsulfanyl-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]butanoic acid
CID 124931709

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 45369561) is 2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O)C(=O)O.
What is the InChIKey of 2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KUCNEGXKHSMELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7S/c1-18(2)8-13(21)16-12(20)6-10(7-14(16)26-18)25-9-15(22)19-11(17(23)24)4-5-27-3/h6-7,11,20H,4-5,8-9H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 397.45 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 45369561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).