(2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C23H21F3N2O4 — CID 69139077

IUPAC(2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H21F3N2O4/c1-13-11-17(14(2)28(13)20-6-4-3-5-18(20)23(24,25)26)21(30)27-19(22(31)32)12-15-7-9-16(29)10-8-15/h3-11,19,29H,12H2,1-2H3,(H,27,30)(H,31,32)/t19-/m0/s1
InChIKeyIOJMBEVXELUWGP-IBGZPJMESA-N
MW446.43 g/mol
LogP4.24
Rot. Bonds6

About (2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 69139077) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is (2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID69139077
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name(2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H21F3N2O4/c1-13-11-17(14(2)28(13)20-6-4-3-5-18(20)23(24,25)26)21(30)27-19(22(31)32)12-15-7-9-16(29)10-8-15/h3-11,19,29H,12H2,1-2H3,(H,27,30)(H,31,32)/t19-/m0/s1
InChIKeyIOJMBEVXELUWGP-IBGZPJMESA-N
XLogP4.24
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 69139077) is (2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is Cc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is IOJMBEVXELUWGP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-13-11-17(14(2)28(13)20-6-4-3-5-18(20)23(24,25)26)21(30)27-19(22(31)32)12-15-7-9-16(29)10-8-15/h3-11,19,29H,12H2,1-2H3,(H,27,30)(H,31,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 446.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 69139077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).