(2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid

C85H115N5O50S5 — CID 157432691

IUPAC(2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
SMILESCC(=O)OCOC(=O)N[C@@H](CSC(=O)OCOC(C)=O)C(=O)O.CC(C)(C)C(=O)OCOC(=O)N[C@@H](CSC(=O)OCOC(=O)C(C)(C)C)C(=O)O.CC(C)C(=O)OCOC(=O)N[C@@H](CSC(=O)OCOC(=O)C(C)C)C(=O)O.O=C(N[C@@H](CSC(=O)OCOC(=O)C1CCCCC1)C(=O)O)OCOC(=O)C1CCCCC1.O=C(N[C@@H](CSC(=O)OCOC(=O)c1ccccc1)C(=O)O)OCOC(=O)c1ccccc1
InChIInChI=1S/C21H31NO10S.C21H19NO10S.C17H27NO10S.C15H23NO10S.C11H15NO10S/c2*23-17(24)16(22-20(27)31-12-29-18(25)14-7-3-1-4-8-14)11-33-21(28)32-13-30-19(26)15-9-5-2-6-10-15;1-16(2,3)12(21)25-8-27-14(23)18-10(11(19)20)7-29-15(24)28-9-26-13(22)17(4,5)6;1-8(2)12(19)23-6-25-14(21)16-10(11(17)18)5-27-15(22)26-7-24-13(20)9(3)4;1-6(13)19-4-21-10(17)12-8(9(15)16)3-23-11(18)22-5-20-7(2)14/h14-16H,1-13H2,(H,22,27)(H,23,24);1-10,16H,11-13H2,(H,22,27)(H,23,24);10H,7-9H2,1-6H3,(H,18,23)(H,19,20);8-10H,5-7H2,1-4H3,(H,16,21)(H,17,18);8H,3-5H2,1-2H3,(H,12,17)(H,15,16)/t2*16-;2*10-;8-/m00000/s1
InChIKeyBQSQEIYNUMRWSB-HVKXVQEESA-N
MW2167.17 g/mol
LogP9.42
Rot. Bonds46

About (2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid

(2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid (PubChem CID 157432691) has the molecular formula C85H115N5O50S5 and a molecular weight of 2167.17 g/mol. Its IUPAC name is (2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
PubChem CID157432691
Molecular FormulaC85H115N5O50S5
Molecular Weight2167.17 g/mol
Exact Mass2165.52
IUPAC Name(2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
SMILESCC(=O)OCOC(=O)N[C@@H](CSC(=O)OCOC(C)=O)C(=O)O.CC(C)(C)C(=O)OCOC(=O)N[C@@H](CSC(=O)OCOC(=O)C(C)(C)C)C(=O)O.CC(C)C(=O)OCOC(=O)N[C@@H](CSC(=O)OCOC(=O)C(C)C)C(=O)O.O=C(N[C@@H](CSC(=O)OCOC(=O)C1CCCCC1)C(=O)O)OCOC(=O)C1CCCCC1.O=C(N[C@@H](CSC(=O)OCOC(=O)c1ccccc1)C(=O)O)OCOC(=O)c1ccccc1
InChIInChI=1S/C21H31NO10S.C21H19NO10S.C17H27NO10S.C15H23NO10S.C11H15NO10S/c2*23-17(24)16(22-20(27)31-12-29-18(25)14-7-3-1-4-8-14)11-33-21(28)32-13-30-19(26)15-9-5-2-6-10-15;1-16(2,3)12(21)25-8-27-14(23)18-10(11(19)20)7-29-15(24)28-9-26-13(22)17(4,5)6;1-8(2)12(19)23-6-25-14(21)16-10(11(17)18)5-27-15(22)26-7-24-13(20)9(3)4;1-6(13)19-4-21-10(17)12-8(9(15)16)3-23-11(18)22-5-20-7(2)14/h14-16H,1-13H2,(H,22,27)(H,23,24);1-10,16H,11-13H2,(H,22,27)(H,23,24);10H,7-9H2,1-6H3,(H,18,23)(H,19,20);8-10H,5-7H2,1-4H3,(H,16,21)(H,17,18);8H,3-5H2,1-2H3,(H,12,17)(H,15,16)/t2*16-;2*10-;8-/m00000/s1
InChIKeyBQSQEIYNUMRWSB-HVKXVQEESA-N
XLogP9.42
TPSA772.65 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds46
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002167.17
LogP ≤ 59.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid with MolForge

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Related Compounds

acetyloxymethyl 2-methylpropanoate;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 2-methylpropanoate;2-methylpropanoyloxymethyl benzoate;2-methylpropanoyloxymethyl cyclohexanecarboxylate;2-methylpropanoyloxymethyl 2,2-dimethylpropanoate;2-methylpropanoyloxymethyl 2-methylpropanoate
CID 159857297
[(2R)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
CID 142436146
(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705122
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
CID 134482987
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate
CID 142436216
1-phenylethenoxymethylsilane;silylmethyl acetate;silylmethyl cyclohexanecarboxylate;silylmethyl cyclopentanecarboxylate;silylmethyl 2,2-dimethylpropanoate;silylmethyl 2-methylbutanoate;silylmethyl 2-methylpropanoate;silylmethyl propanoate
CID 165068596
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen
CID 142436215
(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705065
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate
CID 134483102
(2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid
CID 126705034
(2R)-2-(acetyloxymethoxycarbonylamino)-3-[hydroxy(2-methylpropanoyloxymethoxy)methyl]sulfanylpropanoic acid
CID 126707972

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid (CID 157432691) is (2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid is CC(=O)OCOC(=O)N[C@@H](CSC(=O)OCOC(C)=O)C(=O)O.CC(C)(C)C(=O)OCOC(=O)N[C@@H](CSC(=O)OCOC(=O)C(C)(C)C)C(=O)O.CC(C)C(=O)OCOC(=O)N[C@@H](CSC(=O)OCOC(=O)C(C)C)C(=O)O.O=C(N[C@@H](CSC(=O)OCOC(=O)C1CCCCC1)C(=O)O)OCOC(=O)C1CCCCC1.O=C(N[C@@H](CSC(=O)OCOC(=O)c1ccccc1)C(=O)O)OCOC(=O)c1ccccc1.
What is the InChIKey of (2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid?
The InChIKey is BQSQEIYNUMRWSB-HVKXVQEESA-N. The full InChI is InChI=1S/C21H31NO10S.C21H19NO10S.C17H27NO10S.C15H23NO10S.C11H15NO10S/c2*23-17(24)16(22-20(27)31-12-29-18(25)14-7-3-1-4-8-14)11-33-21(28)32-13-30-19(26)15-9-5-2-6-10-15;1-16(2,3)12(21)25-8-27-14(23)18-10(11(19)20)7-29-15(24)28-9-26-13(22)17(4,5)6;1-8(2)12(19)23-6-25-14(21)16-10(11(17)18)5-27-15(22)26-7-24-13(20)9(3)4;1-6(13)19-4-21-10(17)12-8(9(15)16)3-23-11(18)22-5-20-7(2)14/h14-16H,1-13H2,(H,22,27)(H,23,24);1-10,16H,11-13H2,(H,22,27)(H,23,24);10H,7-9H2,1-6H3,(H,18,23)(H,19,20);8-10H,5-7H2,1-4H3,(H,16,21)(H,17,18);8H,3-5H2,1-2H3,(H,12,17)(H,15,16)/t2*16-;2*10-;8-/m00000/s1.
What are the key properties of (2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid?
(2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid has a molecular weight of 2167.17 g/mol, XLogP of 9.42, 46 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid is sourced from PubChem (CID 157432691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).