methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H20FNO5 — CID 170790955

IUPACmethyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(O)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20FNO5/c1-15(2,3)22-14(20)17-12(13(19)21-4)7-9-5-10(16)8-11(18)6-9/h5-6,8,12,18H,7H2,1-4H3,(H,17,20)/t12-/m0/s1
InChIKeyNDRUKDDSPCHSGE-LBPRGKRZSA-N
MW313.33 g/mol
LogP2.14
Rot. Bonds4

About methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 170790955) has the molecular formula C15H20FNO5 and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID170790955
Molecular FormulaC15H20FNO5
Molecular Weight313.33 g/mol
Exact Mass313.13
IUPAC Namemethyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(O)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20FNO5/c1-15(2,3)22-14(20)17-12(13(19)21-4)7-9-5-10(16)8-11(18)6-9/h5-6,8,12,18H,7H2,1-4H3,(H,17,20)/t12-/m0/s1
InChIKeyNDRUKDDSPCHSGE-LBPRGKRZSA-N
XLogP2.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
CID 158755602
hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168741405
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-3-[3-bromo-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156678912
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 170790955) is methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1cc(O)cc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NDRUKDDSPCHSGE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20FNO5/c1-15(2,3)22-14(20)17-12(13(19)21-4)7-9-5-10(16)8-11(18)6-9/h5-6,8,12,18H,7H2,1-4H3,(H,17,20)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 313.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 170790955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).