methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate

C20H20N2O4S — CID 9427242

IUPACmethyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C20H20N2O4S/c1-25-20(24)17(10-11-27-2)21-19(23)14-8-9-16-15(12-14)18(26-22-16)13-6-4-3-5-7-13/h3-9,12,17H,10-11H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyRHMYWZCTLZOHTI-QGZVFWFLSA-N
MW384.46 g/mol
LogP3.52
Rot. Bonds7

About methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate

methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate (PubChem CID 9427242) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate
PubChem CID9427242
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C20H20N2O4S/c1-25-20(24)17(10-11-27-2)21-19(23)14-8-9-16-15(12-14)18(26-22-16)13-6-4-3-5-7-13/h3-9,12,17H,10-11H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyRHMYWZCTLZOHTI-QGZVFWFLSA-N
XLogP3.52
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-phenyl-3-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]propanoate
CID 24516885
(2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid
CID 97263051
3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide
CID 24615547
methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862374
methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate
CID 45245990
3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide
CID 60555246
N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 17478939
methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 110210068
methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
CID 22986155
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate?
The IUPAC name of methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate (CID 9427242) is methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate is COC(=O)[C@@H](CCSC)NC(=O)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate?
The InChIKey is RHMYWZCTLZOHTI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-25-20(24)17(10-11-27-2)21-19(23)14-8-9-16-15(12-14)18(26-22-16)13-6-4-3-5-7-13/h3-9,12,17H,10-11H2,1-2H3,(H,21,23)/t17-/m1/s1.
What are the key properties of methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate?
methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate has a molecular weight of 384.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate is sourced from PubChem (CID 9427242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).