methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate

C19H17FN2O5 — CID 171532697

IUPACmethyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc2c(cc1F)-c1cc3c(cc1OC2)oc(=O)n3C
InChIInChI=1S/C19H17FN2O5/c1-22-15-6-12-11-5-13(20)9(4-14(21)18(23)25-2)3-10(11)8-26-16(12)7-17(15)27-19(22)24/h3,5-7,14H,4,8,21H2,1-2H3/t14-/m0/s1
InChIKeyVJSHVFYEPBUISD-AWEZNQCLSA-N
MW372.35 g/mol
LogP1.87
Rot. Bonds3

About methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate

methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate (PubChem CID 171532697) has the molecular formula C19H17FN2O5 and a molecular weight of 372.35 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate
PubChem CID171532697
Molecular FormulaC19H17FN2O5
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Namemethyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc2c(cc1F)-c1cc3c(cc1OC2)oc(=O)n3C
InChIInChI=1S/C19H17FN2O5/c1-22-15-6-12-11-5-13(20)9(4-14(21)18(23)25-2)3-10(11)8-26-16(12)7-17(15)27-19(22)24/h3,5-7,14H,4,8,21H2,1-2H3/t14-/m0/s1
InChIKeyVJSHVFYEPBUISD-AWEZNQCLSA-N
XLogP1.87
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-amino-3-(2-fluoro-8-oxo-9,10-dihydro-5H-indeno[5,6-c]isochromen-3-yl)propanoate;hydrochloride
CID 171532692
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl 2-amino-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)propanoate
CID 170883507
2-amino-3-[2-fluoro-4-(6-fluoro-3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]propanenitrile
CID 175406498
methyl (2S)-3-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171048780
methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884169
methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
(2S)-N-[1-cyano-2-[2,5-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170754190
methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
CID 170883293
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl 2-amino-3-(5,6-difluoro-1H-indol-3-yl)propanoate
CID 166609513

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate (CID 171532697) is methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate is COC(=O)[C@@H](N)Cc1cc2c(cc1F)-c1cc3c(cc1OC2)oc(=O)n3C.
What is the InChIKey of methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate?
The InChIKey is VJSHVFYEPBUISD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17FN2O5/c1-22-15-6-12-11-5-13(20)9(4-14(21)18(23)25-2)3-10(11)8-26-16(12)7-17(15)27-19(22)24/h3,5-7,14H,4,8,21H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate?
methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate has a molecular weight of 372.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2-fluoro-10-methyl-9-oxo-5H-isochromeno[4,3-f][1,3]benzoxazol-3-yl)propanoate is sourced from PubChem (CID 171532697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).