methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate

C18H27FN2O5 — CID 68824737

IUPACmethyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC[C@@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27FN2O5/c1-18(2,3)26-17(24)21-14(9-12-5-7-13(19)8-6-12)10-20-15(11-22)16(23)25-4/h5-8,14-15,20,22H,9-11H2,1-4H3,(H,21,24)/t14-,15+/m1/s1
InChIKeyVKQRSGKXIZIVJZ-CABCVRRESA-N
MW370.42 g/mol
LogP1.38
Rot. Bonds8

About methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate (PubChem CID 68824737) has the molecular formula C18H27FN2O5 and a molecular weight of 370.42 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
PubChem CID68824737
Molecular FormulaC18H27FN2O5
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Namemethyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC[C@@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27FN2O5/c1-18(2,3)26-17(24)21-14(9-12-5-7-13(19)8-6-12)10-20-15(11-22)16(23)25-4/h5-8,14-15,20,22H,9-11H2,1-4H3,(H,21,24)/t14-,15+/m1/s1
InChIKeyVKQRSGKXIZIVJZ-CABCVRRESA-N
XLogP1.38
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate with MolForge

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Related Compounds

tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
5-(4-fluorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 154959396
methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 67370692
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90333017
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159813720
ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 67151474
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate (CID 68824737) is methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC[C@@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate?
The InChIKey is VKQRSGKXIZIVJZ-CABCVRRESA-N. The full InChI is InChI=1S/C18H27FN2O5/c1-18(2,3)26-17(24)21-14(9-12-5-7-13(19)8-6-12)10-20-15(11-22)16(23)25-4/h5-8,14-15,20,22H,9-11H2,1-4H3,(H,21,24)/t14-,15+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate has a molecular weight of 370.42 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 68824737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).