methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate

C18H28N2O8S — CID 156904698

IUPACmethyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(C)=O
InChIInChI=1S/C18H28N2O8S/c1-12(21)28-11-18(2,3)16(25)17(26)20-8-7-13(22)19-9-10-29-15(24)6-5-14(23)27-4/h5-6,16,25H,7-11H2,1-4H3,(H,19,22)(H,20,26)/b6-5+/t16-/m0/s1
InChIKeyQUYMSTJGNIKEOF-JFDDCEBESA-N
MW432.50 g/mol
LogP-0.45
Rot. Bonds12

About methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate

methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate (PubChem CID 156904698) has the molecular formula C18H28N2O8S and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate
PubChem CID156904698
Molecular FormulaC18H28N2O8S
Molecular Weight432.50 g/mol
Exact Mass432.16
IUPAC Namemethyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(C)=O
InChIInChI=1S/C18H28N2O8S/c1-12(21)28-11-18(2,3)16(25)17(26)20-8-7-13(22)19-9-10-29-15(24)6-5-14(23)27-4/h5-6,16,25H,7-11H2,1-4H3,(H,19,22)(H,20,26)/b6-5+/t16-/m0/s1
InChIKeyQUYMSTJGNIKEOF-JFDDCEBESA-N
XLogP-0.45
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid
CID 146598319
[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate
CID 156904694
4-O-[(3R)-3-hydroxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl butanedioate
CID 156904773
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate
CID 177478478
ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide
CID 144975351
[(3R)-4-[[3-(2-hexanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]phosphinic acid
CID 46937147
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
CID 122664301
2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid
CID 122667342
[(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium
CID 156904737
methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
CID 151349739
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] 2-chloroethanethioate
CID 11314233
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
CID 146597968

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate (CID 156904698) is methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(C)=O.
What is the InChIKey of methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate?
The InChIKey is QUYMSTJGNIKEOF-JFDDCEBESA-N. The full InChI is InChI=1S/C18H28N2O8S/c1-12(21)28-11-18(2,3)16(25)17(26)20-8-7-13(22)19-9-10-29-15(24)6-5-14(23)27-4/h5-6,16,25H,7-11H2,1-4H3,(H,19,22)(H,20,26)/b6-5+/t16-/m0/s1.
What are the key properties of methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate?
methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate has a molecular weight of 432.50 g/mol, XLogP of -0.45, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate is sourced from PubChem (CID 156904698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).