ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate

C18H25F3N2O4 — CID 7360801

IUPACethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCCCOc1ccc(N[C@](NC(=O)CC)(C(=O)OCC)C(F)(F)F)cc1
InChIInChI=1S/C18H25F3N2O4/c1-4-7-12-27-14-10-8-13(9-11-14)22-17(18(19,20)21,16(25)26-6-3)23-15(24)5-2/h8-11,22H,4-7,12H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyPTLFTAYHPGUVHC-KRWDZBQOSA-N
MW390.40 g/mol
LogP3.63
Rot. Bonds10

About ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate

ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate (PubChem CID 7360801) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
PubChem CID7360801
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Nameethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCCCOc1ccc(N[C@](NC(=O)CC)(C(=O)OCC)C(F)(F)F)cc1
InChIInChI=1S/C18H25F3N2O4/c1-4-7-12-27-14-10-8-13(9-11-14)22-17(18(19,20)21,16(25)26-6-3)23-15(24)5-2/h8-11,22H,4-7,12H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyPTLFTAYHPGUVHC-KRWDZBQOSA-N
XLogP3.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 546625
ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate
CID 40553046
methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4593681
ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
CID 26501754
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
ethyl 3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4228459
ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate
CID 46499839
methyl 2-[4-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 4137146
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2R)-2-[4-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40781151
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The IUPAC name of ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate (CID 7360801) is ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The canonical SMILES for ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate is CCCCOc1ccc(N[C@](NC(=O)CC)(C(=O)OCC)C(F)(F)F)cc1.
What is the InChIKey of ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The InChIKey is PTLFTAYHPGUVHC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25F3N2O4/c1-4-7-12-27-14-10-8-13(9-11-14)22-17(18(19,20)21,16(25)26-6-3)23-15(24)5-2/h8-11,22H,4-7,12H2,1-3H3,(H,23,24)/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate?
ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate has a molecular weight of 390.40 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate is sourced from PubChem (CID 7360801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).