(3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid

C21H19Cl2NO8S2 — CID 58594591

IUPAC(3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
SMILESCC(=O)SCc1cccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C21H19Cl2NO8S2/c1-12(25)33-11-13-4-2-5-14(8-13)34(30,31)24-17(9-19(27)28)18(26)10-32-21(29)20-15(22)6-3-7-16(20)23/h2-8,17,24H,9-11H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyOPAOZXMHFOZPBO-KRWDZBQOSA-N
MW548.42 g/mol
LogP3.32
Rot. Bonds11

About (3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid

(3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid (PubChem CID 58594591) has the molecular formula C21H19Cl2NO8S2 and a molecular weight of 548.42 g/mol. Its IUPAC name is (3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
PubChem CID58594591
Molecular FormulaC21H19Cl2NO8S2
Molecular Weight548.42 g/mol
Exact Mass546.99
IUPAC Name(3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
SMILESCC(=O)SCc1cccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C21H19Cl2NO8S2/c1-12(25)33-11-13-4-2-5-14(8-13)34(30,31)24-17(9-19(27)28)18(26)10-32-21(29)20-15(22)6-3-7-16(20)23/h2-8,17,24H,9-11H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyOPAOZXMHFOZPBO-KRWDZBQOSA-N
XLogP3.32
TPSA143.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-acetylsulfanylpropanoylamino)butanoic acid;(3S)-3-(3-acetylsulfanylpropanoylamino)-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;[(3S)-3-(3-acetylsulfanylpropanoylamino)-2-oxopentyl] 2,6-dichlorobenzoate;S-[3-[[(3S)-1-chloro-2-oxopentan-3-yl]amino]-3-oxopropyl] ethanethioate;2,6-dichlorobenzoic acid
CID 158035389
[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
CID 59924094
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
CID 101015800
(3R)-3-[(3,4-dichlorophenyl)sulfonylamino]-4-ethoxy-4-oxobutanoic acid
CID 154155939
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 3825088
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-4-oxopentanoic acid;[(3S)-3-[2-[6-methyl-3-(methylamino)-2-oxo-1-pyridinyl]propanoylamino]-2,5-dioxohexyl] 2,6-dichlorobenzoate
CID 54432987
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
5-[5-[(2,6-dichlorophenyl)methyl]tetrazol-2-yl]-3-[(3-fluorophenyl)sulfonylamino]-4-oxopentanoic acid
CID 22614537
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 2645609

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid (CID 58594591) is (3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid is CC(=O)SCc1cccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)c1.
What is the InChIKey of (3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid?
The InChIKey is OPAOZXMHFOZPBO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19Cl2NO8S2/c1-12(25)33-11-13-4-2-5-14(8-13)34(30,31)24-17(9-19(27)28)18(26)10-32-21(29)20-15(22)6-3-7-16(20)23/h2-8,17,24H,9-11H2,1H3,(H,27,28)/t17-/m0/s1.
What are the key properties of (3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid?
(3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid has a molecular weight of 548.42 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid is sourced from PubChem (CID 58594591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).