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

C23H26N2O4S — CID 45245990

IUPACmethyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1
InChIInChI=1S/C23H26N2O4S/c1-28-23(27)18(13-14-30-2)25-22(26)17-11-12-20-19(15-17)24-21(29-20)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,18H,6,9-10,13-14H2,1-2H3,(H,25,26)
InChIKeyALLAXUFLNVWPHQ-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.03
Rot. Bonds10

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

methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate (PubChem CID 45245990) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate
PubChem CID45245990
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Namemethyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1
InChIInChI=1S/C23H26N2O4S/c1-28-23(27)18(13-14-30-2)25-22(26)17-11-12-20-19(15-17)24-21(29-20)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,18H,6,9-10,13-14H2,1-2H3,(H,25,26)
InChIKeyALLAXUFLNVWPHQ-UHFFFAOYSA-N
XLogP4.03
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate with MolForge

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Related Compounds

N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 42380482
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
CID 28729704
2-(3-phenylpropyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,3-benzoxazole-5-carboxamide
CID 45188566
methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 110210068
methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate
CID 9427242
methyl (2R)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoate
CID 124661572
methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862374
N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 42526152
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
CID 74509719
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 26392046

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate (CID 45245990) is methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate is COC(=O)C(CCSC)NC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate?
The InChIKey is ALLAXUFLNVWPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-28-23(27)18(13-14-30-2)25-22(26)17-11-12-20-19(15-17)24-21(29-20)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,18H,6,9-10,13-14H2,1-2H3,(H,25,26).
What are the key properties of methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate?
methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate has a molecular weight of 426.54 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate is sourced from PubChem (CID 45245990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).