methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate

C22H23NO5S — CID 59487745

IUPACmethyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate
SMILESCOC(=O)[C@H](CSC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)NC(C)=O
InChIInChI=1S/C22H23NO5S/c1-14(22(27)29-13-19(21(26)28-3)23-15(2)24)17-10-7-11-18(12-17)20(25)16-8-5-4-6-9-16/h4-12,14,19H,13H2,1-3H3,(H,23,24)/t14?,19-/m0/s1
InChIKeyUHFZTBMSGIVLIX-PKDNWHCCSA-N
MW413.50 g/mol
LogP2.96
Rot. Bonds8

About methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate

methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate (PubChem CID 59487745) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate
PubChem CID59487745
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Namemethyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate
SMILESCOC(=O)[C@H](CSC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)NC(C)=O
InChIInChI=1S/C22H23NO5S/c1-14(22(27)29-13-19(21(26)28-3)23-15(2)24)17-10-7-11-18(12-17)20(25)16-8-5-4-6-9-16/h4-12,14,19H,13H2,1-3H3,(H,23,24)/t14?,19-/m0/s1
InChIKeyUHFZTBMSGIVLIX-PKDNWHCCSA-N
XLogP2.96
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate
CID 140553682
methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
CID 59487585
methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate
CID 21271292
ethyl 2-acetamido-3-[2-acetamido-3-[2-[3-[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]phenyl]propanoylsulfanyl]propanoyl]sulfanylpropanoate
CID 91361183
2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate
CID 144553174
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate (CID 59487745) is methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate is COC(=O)[C@H](CSC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate?
The InChIKey is UHFZTBMSGIVLIX-PKDNWHCCSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-14(22(27)29-13-19(21(26)28-3)23-15(2)24)17-10-7-11-18(12-17)20(25)16-8-5-4-6-9-16/h4-12,14,19H,13H2,1-3H3,(H,23,24)/t14?,19-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate?
methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate has a molecular weight of 413.50 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate is sourced from PubChem (CID 59487745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).