(2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid

C28H20Cl2F3NO4 — CID 10144358

IUPAC(2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H20Cl2F3NO4/c29-20-9-11-22(23(30)15-20)26(35)34(24(27(36)37)13-17-5-2-1-3-6-17)16-21-10-12-25(38-21)18-7-4-8-19(14-18)28(31,32)33/h1-12,14-15,24H,13,16H2,(H,36,37)/t24-/m0/s1
InChIKeyKBSSSUFBGGMSNL-DEOSSOPVSA-N
MW562.37 g/mol
LogP7.61
Rot. Bonds8

About (2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid

(2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid (PubChem CID 10144358) has the molecular formula C28H20Cl2F3NO4 and a molecular weight of 562.37 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid
PubChem CID10144358
Molecular FormulaC28H20Cl2F3NO4
Molecular Weight562.37 g/mol
Exact Mass561.07
IUPAC Name(2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H20Cl2F3NO4/c29-20-9-11-22(23(30)15-20)26(35)34(24(27(36)37)13-17-5-2-1-3-6-17)16-21-10-12-25(38-21)18-7-4-8-19(14-18)28(31,32)33/h1-12,14-15,24H,13,16H2,(H,36,37)/t24-/m0/s1
InChIKeyKBSSSUFBGGMSNL-DEOSSOPVSA-N
XLogP7.61
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.37
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid (CID 10144358) is (2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid?
The InChIKey is KBSSSUFBGGMSNL-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H20Cl2F3NO4/c29-20-9-11-22(23(30)15-20)26(35)34(24(27(36)37)13-17-5-2-1-3-6-17)16-21-10-12-25(38-21)18-7-4-8-19(14-18)28(31,32)33/h1-12,14-15,24H,13,16H2,(H,36,37)/t24-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid?
(2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid has a molecular weight of 562.37 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10144358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).