methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate

C22H25NO4S — CID 71535261

IUPACmethyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CSC(=O)C(C)(C)C)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H25NO4S/c1-22(2,3)21(26)28-14-18(20(25)27-4)23-19(24)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,14H2,1-4H3,(H,23,24)/t18-/m0/s1
InChIKeyIKNYVFRIJMZHSB-SFHVURJKSA-N
MW399.51 g/mol
LogP3.93
Rot. Bonds6

About methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate

methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate (PubChem CID 71535261) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate
PubChem CID71535261
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Namemethyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CSC(=O)C(C)(C)C)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H25NO4S/c1-22(2,3)21(26)28-14-18(20(25)27-4)23-19(24)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,14H2,1-4H3,(H,23,24)/t18-/m0/s1
InChIKeyIKNYVFRIJMZHSB-SFHVURJKSA-N
XLogP3.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624141
methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
CID 132564669
methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate
CID 531403
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate
CID 138705990
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate
CID 70659039
methyl (2S)-3-imidazol-1-yl-2-[(4-phenylbenzoyl)amino]propanoate
CID 134136445
methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
CID 101227983

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate (CID 71535261) is methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate is COC(=O)[C@H](CSC(=O)C(C)(C)C)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate?
The InChIKey is IKNYVFRIJMZHSB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-22(2,3)21(26)28-14-18(20(25)27-4)23-19(24)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18H,14H2,1-4H3,(H,23,24)/t18-/m0/s1.
What are the key properties of methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate?
methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate has a molecular weight of 399.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate is sourced from PubChem (CID 71535261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).