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

C30H29NO10S — CID 142436314

IUPAC[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate
SMILESCC(C)(SC(=O)OCOC(=O)c1ccccc1)[C@@H](NC(=O)OCOC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H29NO10S/c1-30(2,42-29(36)41-20-39-26(33)23-16-10-5-11-17-23)24(27(34)37-18-21-12-6-3-7-13-21)31-28(35)40-19-38-25(32)22-14-8-4-9-15-22/h3-17,24H,18-20H2,1-2H3,(H,31,35)/t24-/m0/s1
InChIKeyKMTPOVCVJVJMOC-DEOSSOPVSA-N
MW595.63 g/mol
LogP5.10
Rot. Bonds12

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

[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate (PubChem CID 142436314) has the molecular formula C30H29NO10S and a molecular weight of 595.63 g/mol. Its IUPAC name is [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate.

Molecular Properties

Compound Name[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate
PubChem CID142436314
Molecular FormulaC30H29NO10S
Molecular Weight595.63 g/mol
Exact Mass595.15
IUPAC Name[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate
SMILESCC(C)(SC(=O)OCOC(=O)c1ccccc1)[C@@H](NC(=O)OCOC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H29NO10S/c1-30(2,42-29(36)41-20-39-26(33)23-16-10-5-11-17-23)24(27(34)37-18-21-12-6-3-7-13-21)31-28(35)40-19-38-25(32)22-14-8-4-9-15-22/h3-17,24H,18-20H2,1-2H3,(H,31,35)/t24-/m0/s1
InChIKeyKMTPOVCVJVJMOC-DEOSSOPVSA-N
XLogP5.10
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 55.10
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
CID 142436216
[(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-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate
CID 142436657
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
benzyl benzoate
CID 2345
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate
CID 10497026
benzyl (2R)-2-[[2-(acetyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoate
CID 134483056
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate
CID 178179096

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate?
The IUPAC name of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate (CID 142436314) is [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate.
What is the SMILES notation for [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate?
The canonical SMILES for [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate is CC(C)(SC(=O)OCOC(=O)c1ccccc1)[C@@H](NC(=O)OCOC(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate?
The InChIKey is KMTPOVCVJVJMOC-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29NO10S/c1-30(2,42-29(36)41-20-39-26(33)23-16-10-5-11-17-23)24(27(34)37-18-21-12-6-3-7-13-21)31-28(35)40-19-38-25(32)22-14-8-4-9-15-22/h3-17,24H,18-20H2,1-2H3,(H,31,35)/t24-/m0/s1.
What are the key properties of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate?
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate has a molecular weight of 595.63 g/mol, XLogP of 5.10, 12 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-phenylmethoxybutan-2-yl]carbamoyloxymethyl benzoate is sourced from PubChem (CID 142436314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).