[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate

C26H29NO10S — CID 142436216

IUPAC[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate
SMILESCC(C)OC(=O)[C@H](NC(=O)OCOC(=O)c1ccccc1)C(C)(C)SC(=O)OCOC(=O)c1ccccc1
InChIInChI=1S/C26H29NO10S/c1-17(2)37-23(30)20(27-24(31)35-15-33-21(28)18-11-7-5-8-12-18)26(3,4)38-25(32)36-16-34-22(29)19-13-9-6-10-14-19/h5-14,17,20H,15-16H2,1-4H3,(H,27,31)/t20-/m0/s1
InChIKeyIVOSMIHXYLKLIH-FQEVSTJZSA-N
MW547.58 g/mol
LogP4.31
Rot. Bonds11

About [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate

[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate (PubChem CID 142436216) has the molecular formula C26H29NO10S and a molecular weight of 547.58 g/mol. Its IUPAC name is [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate.

Molecular Properties

Compound Name[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate
PubChem CID142436216
Molecular FormulaC26H29NO10S
Molecular Weight547.58 g/mol
Exact Mass547.15
IUPAC Name[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate
SMILESCC(C)OC(=O)[C@H](NC(=O)OCOC(=O)c1ccccc1)C(C)(C)SC(=O)OCOC(=O)c1ccccc1
InChIInChI=1S/C26H29NO10S/c1-17(2)37-23(30)20(27-24(31)35-15-33-21(28)18-11-7-5-8-12-18)26(3,4)38-25(32)36-16-34-22(29)19-13-9-6-10-14-19/h5-14,17,20H,15-16H2,1-4H3,(H,27,31)/t20-/m0/s1
InChIKeyIVOSMIHXYLKLIH-FQEVSTJZSA-N
XLogP4.31
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen
CID 142436215
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate
CID 142436314
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate
CID 142436657
(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705065
3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid
CID 24999420
2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
CID 129096946
(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
(2-ethoxy-2-oxoethyl)carbamoyloxymethyl benzoate
CID 56677146
methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate
CID 142436473
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
1-O,1-O-diethyl 2-O-propan-2-yl 3-benzamido-1-methylpropane-1,1,2-tricarboxylate
CID 15749582
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate?
The IUPAC name of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate (CID 142436216) is [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate.
What is the SMILES notation for [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate?
The canonical SMILES for [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate is CC(C)OC(=O)[C@H](NC(=O)OCOC(=O)c1ccccc1)C(C)(C)SC(=O)OCOC(=O)c1ccccc1.
What is the InChIKey of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate?
The InChIKey is IVOSMIHXYLKLIH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29NO10S/c1-17(2)37-23(30)20(27-24(31)35-15-33-21(28)18-11-7-5-8-12-18)26(3,4)38-25(32)36-16-34-22(29)19-13-9-6-10-14-19/h5-14,17,20H,15-16H2,1-4H3,(H,27,31)/t20-/m0/s1.
What are the key properties of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate?
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate has a molecular weight of 547.58 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate is sourced from PubChem (CID 142436216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).