(Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid

C22H22F3NO6 — CID 71253135

IUPAC(Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESC[C@@H](N[C@H](CC(=O)O)Cc1cc(F)c(F)cc1F)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H18F3NO2.C4H4O4/c1-11(12-5-3-2-4-6-12)22-14(9-18(23)24)7-13-8-16(20)17(21)10-15(13)19;5-3(6)1-2-4(7)8/h2-6,8,10-11,14,22H,7,9H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,14+;/m1./s1
InChIKeyNODQDGDAQRRSQZ-KHTIRGFOSA-N
MW453.41 g/mol
LogP3.55
Rot. Bonds9

About (Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid

(Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 71253135) has the molecular formula C22H22F3NO6 and a molecular weight of 453.41 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
PubChem CID71253135
Molecular FormulaC22H22F3NO6
Molecular Weight453.41 g/mol
Exact Mass453.14
IUPAC Name(Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESC[C@@H](N[C@H](CC(=O)O)Cc1cc(F)c(F)cc1F)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H18F3NO2.C4H4O4/c1-11(12-5-3-2-4-6-12)22-14(9-18(23)24)7-13-8-16(20)17(21)10-15(13)19;5-3(6)1-2-4(7)8/h2-6,8,10-11,14,22H,7,9H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,14+;/m1./s1
InChIKeyNODQDGDAQRRSQZ-KHTIRGFOSA-N
XLogP3.55
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 153347348
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
(3R)-3-[[(1S)-1-phenylethyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 118302864
(3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 92982616
oxalic acid;(3R)-3-[[(1S)-1-phenylethyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 129277391
[(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride
CID 67829395
(E)-3-(1-phenylethylamino)hex-4-enoic acid
CID 70277932
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
2-[3-[(2S)-2-[[(1S)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 66782242
3-[3-(2-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119114018

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The IUPAC name of (Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid (CID 71253135) is (Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid is C[C@@H](N[C@H](CC(=O)O)Cc1cc(F)c(F)cc1F)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The InChIKey is NODQDGDAQRRSQZ-KHTIRGFOSA-N. The full InChI is InChI=1S/C18H18F3NO2.C4H4O4/c1-11(12-5-3-2-4-6-12)22-14(9-18(23)24)7-13-8-16(20)17(21)10-15(13)19;5-3(6)1-2-4(7)8/h2-6,8,10-11,14,22H,7,9H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,14+;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
(Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 453.41 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 71253135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).