tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H28ClFN2O5 — CID 118636415

IUPACtert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)/C=C/c1cccc(Cl)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28ClFN2O5/c1-20(2,3)29-18(27)15(25-19(28)30-21(4,5)6)12-24-16(26)11-10-13-8-7-9-14(22)17(13)23/h7-11,15H,12H2,1-6H3,(H,24,26)(H,25,28)/b11-10+/t15-/m0/s1
InChIKeyOJWIXZIDIDRDHD-NKSUMMKUSA-N
MW442.92 g/mol
LogP3.84
Rot. Bonds6

About tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 118636415) has the molecular formula C21H28ClFN2O5 and a molecular weight of 442.92 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID118636415
Molecular FormulaC21H28ClFN2O5
Molecular Weight442.92 g/mol
Exact Mass442.17
IUPAC Nametert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)/C=C/c1cccc(Cl)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28ClFN2O5/c1-20(2,3)29-18(27)15(25-19(28)30-21(4,5)6)12-24-16(26)11-10-13-8-7-9-14(22)17(13)23/h7-11,15H,12H2,1-6H3,(H,24,26)(H,25,28)/b11-10+/t15-/m0/s1
InChIKeyOJWIXZIDIDRDHD-NKSUMMKUSA-N
XLogP3.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118636416
(2S)-2-amino-4-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 118636425
tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate
CID 165494137
(Z)-3-(2-chlorophenyl)-N-[(2R)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 129441523
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167116055
tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 80999213
methyl (2S)-3-(3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104095
tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
CID 103761939
4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate
CID 156833571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 118636415) is tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](CNC(=O)/C=C/c1cccc(Cl)c1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OJWIXZIDIDRDHD-NKSUMMKUSA-N. The full InChI is InChI=1S/C21H28ClFN2O5/c1-20(2,3)29-18(27)15(25-19(28)30-21(4,5)6)12-24-16(26)11-10-13-8-7-9-14(22)17(13)23/h7-11,15H,12H2,1-6H3,(H,24,26)(H,25,28)/b11-10+/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 442.92 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 118636415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).