methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate

C15H19NO6S — CID 155279307

IUPACmethyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C15H19NO6S/c1-8-6-11(17)13(19)12(18)7-9(8)14(20)16-10(4-5-23-3)15(21)22-2/h6-7,10H,4-5H2,1-3H3,(H,16,20)(H2,17,18,19)/t10-/m0/s1
InChIKeyFDVJMYGXIMSCMS-JTQLQIEISA-N
MW341.39 g/mol
LogP0.79
Rot. Bonds6

About methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 155279307) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID155279307
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Namemethyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C15H19NO6S/c1-8-6-11(17)13(19)12(18)7-9(8)14(20)16-10(4-5-23-3)15(21)22-2/h6-7,10H,4-5H2,1-3H3,(H,16,20)(H2,17,18,19)/t10-/m0/s1
InChIKeyFDVJMYGXIMSCMS-JTQLQIEISA-N
XLogP0.79
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23436393
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 4662925
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 11801054
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate (CID 155279307) is methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1cc(O)c(O)c(=O)cc1C.
What is the InChIKey of methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is FDVJMYGXIMSCMS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19NO6S/c1-8-6-11(17)13(19)12(18)7-9(8)14(20)16-10(4-5-23-3)15(21)22-2/h6-7,10H,4-5H2,1-3H3,(H,16,20)(H2,17,18,19)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 341.39 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 155279307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).