tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C20H30FNO5 — CID 139916700

IUPACtert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30FNO5/c1-19(2,3)26-17(23)16(12-14-8-10-15(21)11-9-14)22(13-25-7)18(24)27-20(4,5)6/h8-11,16H,12-13H2,1-7H3/t16-/m0/s1
InChIKeyQCOVVELWFUYEQA-INIZCTEOSA-N
MW383.46 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 139916700) has the molecular formula C20H30FNO5 and a molecular weight of 383.46 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID139916700
Molecular FormulaC20H30FNO5
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Nametert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30FNO5/c1-19(2,3)26-17(23)16(12-14-8-10-15(21)11-9-14)22(13-25-7)18(24)27-20(4,5)6/h8-11,16H,12-13H2,1-7H3/t16-/m0/s1
InChIKeyQCOVVELWFUYEQA-INIZCTEOSA-N
XLogP3.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 139916693
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 67423761
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
(2R)-2-amino-3-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 118878667
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916666
(2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 122668585
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 139916813
tert-butyl N-[2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]carbamate
CID 13001867
tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-3-phenylpropanoate
CID 146167361
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 139916700) is tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is QCOVVELWFUYEQA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30FNO5/c1-19(2,3)26-17(23)16(12-14-8-10-15(21)11-9-14)22(13-25-7)18(24)27-20(4,5)6/h8-11,16H,12-13H2,1-7H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 383.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(4-fluorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 139916700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).