(E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid

C23H29F3N2O4 — CID 90290058

IUPAC(E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid
SMILESC=C(CC1(c2ccc(C(F)(F)F)cc2)CCCC1)NC(=O)/C(OCCCC)=C(\N)C(=O)O
InChIInChI=1S/C23H29F3N2O4/c1-3-4-13-32-19(18(27)21(30)31)20(29)28-15(2)14-22(11-5-6-12-22)16-7-9-17(10-8-16)23(24,25)26/h7-10H,2-6,11-14,27H2,1H3,(H,28,29)(H,30,31)/b19-18+
InChIKeyGGMFXKUJRSBBQA-VHEBQXMUSA-N
MW454.49 g/mol
LogP4.61
Rot. Bonds10

About (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid

(E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid (PubChem CID 90290058) has the molecular formula C23H29F3N2O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid
PubChem CID90290058
Molecular FormulaC23H29F3N2O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Name(E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid
SMILESC=C(CC1(c2ccc(C(F)(F)F)cc2)CCCC1)NC(=O)/C(OCCCC)=C(\N)C(=O)O
InChIInChI=1S/C23H29F3N2O4/c1-3-4-13-32-19(18(27)21(30)31)20(29)28-15(2)14-22(11-5-6-12-22)16-7-9-17(10-8-16)23(24,25)26/h7-10H,2-6,11-14,27H2,1H3,(H,28,29)(H,30,31)/b19-18+
InChIKeyGGMFXKUJRSBBQA-VHEBQXMUSA-N
XLogP4.61
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid?
The IUPAC name of (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid (CID 90290058) is (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid is C=C(CC1(c2ccc(C(F)(F)F)cc2)CCCC1)NC(=O)/C(OCCCC)=C(\N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid?
The InChIKey is GGMFXKUJRSBBQA-VHEBQXMUSA-N. The full InChI is InChI=1S/C23H29F3N2O4/c1-3-4-13-32-19(18(27)21(30)31)20(29)28-15(2)14-22(11-5-6-12-22)16-7-9-17(10-8-16)23(24,25)26/h7-10H,2-6,11-14,27H2,1H3,(H,28,29)(H,30,31)/b19-18+.
What are the key properties of (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid?
(E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid has a molecular weight of 454.49 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid is sourced from PubChem (CID 90290058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).