(E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid

C22H24F3N3O5S — CID 142617988

IUPAC(E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid
SMILESCC(C)(C)C(=O)OCN(N)/C(C(=O)O)=C(\N)Sc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H24F3N3O5S/c1-21(2,3)20(31)32-12-28(27)17(19(29)30)18(26)34-16-10-6-14(7-11-16)13-4-8-15(9-5-13)33-22(23,24)25/h4-11H,12,26-27H2,1-3H3,(H,29,30)/b18-17+
InChIKeyNFNFVPOLNFRPOF-ISLYRVAYSA-N
MW499.51 g/mol
LogP4.28
Rot. Bonds8

About (E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid

(E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid (PubChem CID 142617988) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is (E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid
PubChem CID142617988
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC Name(E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid
SMILESCC(C)(C)C(=O)OCN(N)/C(C(=O)O)=C(\N)Sc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H24F3N3O5S/c1-21(2,3)20(31)32-12-28(27)17(19(29)30)18(26)34-16-10-6-14(7-11-16)13-4-8-15(9-5-13)33-22(23,24)25/h4-11H,12,26-27H2,1-3H3,(H,29,30)/b18-17+
InChIKeyNFNFVPOLNFRPOF-ISLYRVAYSA-N
XLogP4.28
TPSA128.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid
CID 142618533
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
CID 155345859
ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate
CID 142618529
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate
CID 175062144
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one
CID 118431522
pyridine;4-[4-(trifluoromethoxy)phenyl]benzamide
CID 155075156
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
(E)-3-amino-3-[4-[3-chloro-4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2-hydrazinylprop-2-enoic acid
CID 142617914
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid (CID 142617988) is (E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid is CC(C)(C)C(=O)OCN(N)/C(C(=O)O)=C(\N)Sc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid?
The InChIKey is NFNFVPOLNFRPOF-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H24F3N3O5S/c1-21(2,3)20(31)32-12-28(27)17(19(29)30)18(26)34-16-10-6-14(7-11-16)13-4-8-15(9-5-13)33-22(23,24)25/h4-11H,12,26-27H2,1-3H3,(H,29,30)/b18-17+.
What are the key properties of (E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid?
(E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid has a molecular weight of 499.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[amino(2,2-dimethylpropanoyloxymethyl)amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanylprop-2-enoic acid is sourced from PubChem (CID 142617988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).