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

C27H19Cl3FNO4 — CID 10143837

IUPAC(2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccc(F)c(Cl)c2)o1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H19Cl3FNO4/c28-18-7-9-20(21(29)14-18)26(33)32(24(27(34)35)12-16-4-2-1-3-5-16)15-19-8-11-25(36-19)17-6-10-23(31)22(30)13-17/h1-11,13-14,24H,12,15H2,(H,34,35)/t24-/m0/s1
InChIKeyOQPDIRXUKGKECV-DEOSSOPVSA-N
MW546.81 g/mol
LogP7.38
Rot. Bonds8

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

(2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 10143837) has the molecular formula C27H19Cl3FNO4 and a molecular weight of 546.81 g/mol. Its IUPAC name is (2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID10143837
Molecular FormulaC27H19Cl3FNO4
Molecular Weight546.81 g/mol
Exact Mass545.04
IUPAC Name(2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccc(F)c(Cl)c2)o1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H19Cl3FNO4/c28-18-7-9-20(21(29)14-18)26(33)32(24(27(34)35)12-16-4-2-1-3-5-16)15-19-8-11-25(36-19)17-6-10-23(31)22(30)13-17/h1-11,13-14,24H,12,15H2,(H,34,35)/t24-/m0/s1
InChIKeyOQPDIRXUKGKECV-DEOSSOPVSA-N
XLogP7.38
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.81
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid (CID 10143837) is (2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccc(F)c(Cl)c2)o1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is OQPDIRXUKGKECV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H19Cl3FNO4/c28-18-7-9-20(21(29)14-18)26(33)32(24(27(34)35)12-16-4-2-1-3-5-16)15-19-8-11-25(36-19)17-6-10-23(31)22(30)13-17/h1-11,13-14,24H,12,15H2,(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 546.81 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10143837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).