[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

C21H20N2O4S — CID 7805149

IUPAC[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
SMILESC[C@@H](OC(=O)c1ccccc1CSc1nc2ccccc2o1)C(=O)NC1CC1
InChIInChI=1S/C21H20N2O4S/c1-13(19(24)22-15-10-11-15)26-20(25)16-7-3-2-6-14(16)12-28-21-23-17-8-4-5-9-18(17)27-21/h2-9,13,15H,10-12H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyDFPPFXIOFSYEQY-CYBMUJFWSA-N
MW396.47 g/mol
LogP3.94
Rot. Bonds7

About [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7805149) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
PubChem CID7805149
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
SMILESC[C@@H](OC(=O)c1ccccc1CSc1nc2ccccc2o1)C(=O)NC1CC1
InChIInChI=1S/C21H20N2O4S/c1-13(19(24)22-15-10-11-15)26-20(25)16-7-3-2-6-14(16)12-28-21-23-17-8-4-5-9-18(17)27-21/h2-9,13,15H,10-12H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyDFPPFXIOFSYEQY-CYBMUJFWSA-N
XLogP3.94
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate with MolForge

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Related Compounds

[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 8980751
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553747
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55979484
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 75981530
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658606
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805139
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836198
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 7756295

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate (CID 7805149) is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate is C[C@@H](OC(=O)c1ccccc1CSc1nc2ccccc2o1)C(=O)NC1CC1.
What is the InChIKey of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is DFPPFXIOFSYEQY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13(19(24)22-15-10-11-15)26-20(25)16-7-3-2-6-14(16)12-28-21-23-17-8-4-5-9-18(17)27-21/h2-9,13,15H,10-12H2,1H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate?
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7805149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).