benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H24FNO4 — CID 10809359

IUPACbenzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24FNO4/c1-21(2,3)27-20(25)23-18(13-15-9-11-17(22)12-10-15)19(24)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyHZROVQJEEVCXIU-SFHVURJKSA-N
MW373.42 g/mol
LogP4.00
Rot. Bonds6

About benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10809359) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10809359
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Namebenzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24FNO4/c1-21(2,3)27-20(25)23-18(13-15-9-11-17(22)12-10-15)19(24)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyHZROVQJEEVCXIU-SFHVURJKSA-N
XLogP4.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10809359) is benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is HZROVQJEEVCXIU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-21(2,3)27-20(25)23-18(13-15-9-11-17(22)12-10-15)19(24)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,25)/t18-/m0/s1.
What are the key properties of benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 373.42 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10809359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).