ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate

C21H23F3N2O3 — CID 134476711

IUPACethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate
SMILESCCOC(=O)/C=C(\C[C@@](O)(c1ccccc1)C(F)(F)F)N[C@H](N)c1ccccc1
InChIInChI=1S/C21H23F3N2O3/c1-2-29-18(27)13-17(26-19(25)15-9-5-3-6-10-15)14-20(28,21(22,23)24)16-11-7-4-8-12-16/h3-13,19,26,28H,2,14,25H2,1H3/b17-13+/t19-,20+/m0/s1
InChIKeyWIBIZDIKMHCFCJ-RMEHMHSISA-N
MW408.42 g/mol
LogP3.52
Rot. Bonds8

About ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate

ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate (PubChem CID 134476711) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate
PubChem CID134476711
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Nameethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate
SMILESCCOC(=O)/C=C(\C[C@@](O)(c1ccccc1)C(F)(F)F)N[C@H](N)c1ccccc1
InChIInChI=1S/C21H23F3N2O3/c1-2-29-18(27)13-17(26-19(25)15-9-5-3-6-10-15)14-20(28,21(22,23)24)16-11-7-4-8-12-16/h3-13,19,26,28H,2,14,25H2,1H3/b17-13+/t19-,20+/m0/s1
InChIKeyWIBIZDIKMHCFCJ-RMEHMHSISA-N
XLogP3.52
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate with MolForge

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Related Compounds

ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate
CID 11218857
N-ethyl-4,4,4-trifluoro-3-hydroxy-3-phenylbutanamide
CID 170020626
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(1S)-1-(4-methylphenyl)propyl]-3-phenylbutanamide
CID 26006891
ethyl (E)-3-phenyl-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 15456276
4,4,4-trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
(3S)-N-[(2S)-3,3-dimethylbutan-2-yl]-4,4,4-trifluoro-3-hydroxy-3-phenylbutanamide
CID 97339946
3-amino-3-phenyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide
CID 119951094
2-amino-3-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)pentanamide;hydrochloride
CID 119769283
ethyl (2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutyl]sulfonimidoyl]butanoate
CID 170770512
ethyl (E)-4,4-diethoxy-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 11163019
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate?
The IUPAC name of ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate (CID 134476711) is ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate.
What is the SMILES notation for ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate?
The canonical SMILES for ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate is CCOC(=O)/C=C(\C[C@@](O)(c1ccccc1)C(F)(F)F)N[C@H](N)c1ccccc1.
What is the InChIKey of ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate?
The InChIKey is WIBIZDIKMHCFCJ-RMEHMHSISA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-2-29-18(27)13-17(26-19(25)15-9-5-3-6-10-15)14-20(28,21(22,23)24)16-11-7-4-8-12-16/h3-13,19,26,28H,2,14,25H2,1H3/b17-13+/t19-,20+/m0/s1.
What are the key properties of ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate?
ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate has a molecular weight of 408.42 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R)-3-[[(S)-amino(phenyl)methyl]amino]-6,6,6-trifluoro-5-hydroxy-5-phenylhex-2-enoate is sourced from PubChem (CID 134476711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).