(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

C60H71Cl7N4O21S4 — CID 158035389

IUPAC(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
SMILESCC(=O)SCCC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl.CC[C@H](NC(=O)CCSC(C)=O)C(=O)CCl.CC[C@H](NC(=O)CCSC(C)=O)C(=O)COC(=O)c1c(Cl)cccc1Cl.CC[C@H](NC(=O)CCSC(C)=O)C(=O)O.O=C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H17Cl2NO7S.C17H19Cl2NO5S.C10H16ClNO3S.C9H15NO4S.C7H4Cl2O2/c1-9(21)28-6-5-14(23)20-12(7-15(24)25)13(22)8-27-17(26)16-10(18)3-2-4-11(16)19;1-3-13(20-15(23)7-8-26-10(2)21)14(22)9-25-17(24)16-11(18)5-4-6-12(16)19;1-3-8(9(14)6-11)12-10(15)4-5-16-7(2)13;1-3-7(9(13)14)10-8(12)4-5-15-6(2)11;8-4-2-1-3-5(9)6(4)7(10)11/h2-4,12H,5-8H2,1H3,(H,20,23)(H,24,25);4-6,13H,3,7-9H2,1-2H3,(H,20,23);8H,3-6H2,1-2H3,(H,12,15);7H,3-5H2,1-2H3,(H,10,12)(H,13,14);1-3H,(H,10,11)/t12-;13-;8-;7-;/m0000./s1
InChIKeyFHRLKZHDWSEATG-BNHUHTFESA-N
MW1560.67 g/mol
LogP10.32
Rot. Bonds33

About (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

(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 (PubChem CID 158035389) has the molecular formula C60H71Cl7N4O21S4 and a molecular weight of 1560.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158035389
Molecular FormulaC60H71Cl7N4O21S4
Molecular Weight1560.67 g/mol
Exact Mass1556.13
IUPAC Name(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
SMILESCC(=O)SCCC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl.CC[C@H](NC(=O)CCSC(C)=O)C(=O)CCl.CC[C@H](NC(=O)CCSC(C)=O)C(=O)COC(=O)c1c(Cl)cccc1Cl.CC[C@H](NC(=O)CCSC(C)=O)C(=O)O.O=C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H17Cl2NO7S.C17H19Cl2NO5S.C10H16ClNO3S.C9H15NO4S.C7H4Cl2O2/c1-9(21)28-6-5-14(23)20-12(7-15(24)25)13(22)8-27-17(26)16-10(18)3-2-4-11(16)19;1-3-13(20-15(23)7-8-26-10(2)21)14(22)9-25-17(24)16-11(18)5-4-6-12(16)19;1-3-8(9(14)6-11)12-10(15)4-5-16-7(2)13;1-3-7(9(13)14)10-8(12)4-5-15-6(2)11;8-4-2-1-3-5(9)6(4)7(10)11/h2-4,12H,5-8H2,1H3,(H,20,23)(H,24,25);4-6,13H,3,7-9H2,1-2H3,(H,20,23);8H,3-6H2,1-2H3,(H,12,15);7H,3-5H2,1-2H3,(H,10,12)(H,13,14);1-3H,(H,10,11)/t12-;13-;8-;7-;/m0000./s1
InChIKeyFHRLKZHDWSEATG-BNHUHTFESA-N
XLogP10.32
TPSA400.39 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001560.67
LogP ≤ 510.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
CID 59924094
(3S)-3-[[3-(acetylsulfanylmethyl)phenyl]sulfonylamino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
CID 58594591
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
CID 101015800
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
CID 112733017
[(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate
CID 89029863
2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid
CID 43469356
(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
2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid
CID 119223409
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 2645609
(3S)-3-[[(5R)-5-benzyl-3-[(1S)-2-methyl-1-(3-phenylpropanoylamino)propyl]-4H-1,2-oxazole-5-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid
CID 163764310
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723787

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)SCCC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl.CC[C@H](NC(=O)CCSC(C)=O)C(=O)CCl.CC[C@H](NC(=O)CCSC(C)=O)C(=O)COC(=O)c1c(Cl)cccc1Cl.CC[C@H](NC(=O)CCSC(C)=O)C(=O)O.O=C(O)c1c(Cl)cccc1Cl.
What is the InChIKey of (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?
The InChIKey is FHRLKZHDWSEATG-BNHUHTFESA-N. The full InChI is InChI=1S/C17H17Cl2NO7S.C17H19Cl2NO5S.C10H16ClNO3S.C9H15NO4S.C7H4Cl2O2/c1-9(21)28-6-5-14(23)20-12(7-15(24)25)13(22)8-27-17(26)16-10(18)3-2-4-11(16)19;1-3-13(20-15(23)7-8-26-10(2)21)14(22)9-25-17(24)16-11(18)5-4-6-12(16)19;1-3-8(9(14)6-11)12-10(15)4-5-16-7(2)13;1-3-7(9(13)14)10-8(12)4-5-15-6(2)11;8-4-2-1-3-5(9)6(4)7(10)11/h2-4,12H,5-8H2,1H3,(H,20,23)(H,24,25);4-6,13H,3,7-9H2,1-2H3,(H,20,23);8H,3-6H2,1-2H3,(H,12,15);7H,3-5H2,1-2H3,(H,10,12)(H,13,14);1-3H,(H,10,11)/t12-;13-;8-;7-;/m0000./s1.
What are the key properties of (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?
(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 has a molecular weight of 1560.67 g/mol, XLogP of 10.32, 33 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158035389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).