(2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid

C24H17F3N2O5 — CID 59895921

IUPAC(2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid
SMILESCc1c(N[C@@H](Cc2ccc(Oc3nc(C(F)(F)F)cc4ccccc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C24H17F3N2O5/c1-12-19(21(31)20(12)30)28-17(23(32)33)10-13-6-8-15(9-7-13)34-22-16-5-3-2-4-14(16)11-18(29-22)24(25,26)27/h2-9,11,17,28H,10H2,1H3,(H,32,33)/t17-/m0/s1
InChIKeyIZNVTBARRZNFQC-KRWDZBQOSA-N
MW470.40 g/mol
LogP4.06
Rot. Bonds7

About (2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid

(2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid (PubChem CID 59895921) has the molecular formula C24H17F3N2O5 and a molecular weight of 470.40 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid
PubChem CID59895921
Molecular FormulaC24H17F3N2O5
Molecular Weight470.40 g/mol
Exact Mass470.11
IUPAC Name(2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid
SMILESCc1c(N[C@@H](Cc2ccc(Oc3nc(C(F)(F)F)cc4ccccc34)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C24H17F3N2O5/c1-12-19(21(31)20(12)30)28-17(23(32)33)10-13-6-8-15(9-7-13)34-22-16-5-3-2-4-14(16)11-18(29-22)24(25,26)27/h2-9,11,17,28H,10H2,1H3,(H,32,33)/t17-/m0/s1
InChIKeyIZNVTBARRZNFQC-KRWDZBQOSA-N
XLogP4.06
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid
CID 10162687
2-[[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]propanoic acid
CID 22452978
(2S)-3-[4-[(7-fluoro-3-methylisoquinolin-1-yl)amino]phenyl]-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]propanoic acid
CID 59895926
(2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575802
(2S)-2-[[2-(diethylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 10205680
3-[4-(3-chloroisoquinolin-1-yl)oxyphenyl]-2-[(2-propan-2-yloxycyclobuten-1-yl)amino]propanoic acid
CID 22452918
(2S)-2-[[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoic acid
CID 20575800
ethyl (2S)-2-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]propanoate
CID 90887341
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
(2S)-2-[[2-(dipropylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-[4-(2,7-naphthyridin-1-yloxy)phenyl]propanoic acid
CID 10299942
(2S)-3-(4-hydroxyphenyl)-2-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]propanoic acid
CID 155531206
(2S)-3-[4-[(3-methyl-2,7-naphthyridin-1-yl)oxy]phenyl]-2-[[(4S)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]propanoic acid
CID 87461479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid (CID 59895921) is (2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid is Cc1c(N[C@@H](Cc2ccc(Oc3nc(C(F)(F)F)cc4ccccc34)cc2)C(=O)O)c(=O)c1=O.
What is the InChIKey of (2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid?
The InChIKey is IZNVTBARRZNFQC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H17F3N2O5/c1-12-19(21(31)20(12)30)28-17(23(32)33)10-13-6-8-15(9-7-13)34-22-16-5-3-2-4-14(16)11-18(29-22)24(25,26)27/h2-9,11,17,28H,10H2,1H3,(H,32,33)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid?
(2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid has a molecular weight of 470.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 59895921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).