(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid

C24H23FN2O5 — CID 22952099

IUPAC(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C24H23FN2O5/c1-31-20-4-3-5-21(32-2)22(20)16-8-6-15(7-9-16)14-19(23(28)29)27-24(30)26-18-12-10-17(25)11-13-18/h3-13,19H,14H2,1-2H3,(H,28,29)(H2,26,27,30)/t19-/m0/s1
InChIKeyLZVXRHLOITVOBW-IBGZPJMESA-N
MW438.46 g/mol
LogP4.33
Rot. Bonds8

About (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid

(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid (PubChem CID 22952099) has the molecular formula C24H23FN2O5 and a molecular weight of 438.46 g/mol. Its IUPAC name is (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
PubChem CID22952099
Molecular FormulaC24H23FN2O5
Molecular Weight438.46 g/mol
Exact Mass438.16
IUPAC Name(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C24H23FN2O5/c1-31-20-4-3-5-21(32-2)22(20)16-8-6-15(7-9-16)14-19(23(28)29)27-24(30)26-18-12-10-17(25)11-13-18/h3-13,19H,14H2,1-2H3,(H,28,29)(H2,26,27,30)/t19-/m0/s1
InChIKeyLZVXRHLOITVOBW-IBGZPJMESA-N
XLogP4.33
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid (CID 22952099) is (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is LZVXRHLOITVOBW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23FN2O5/c1-31-20-4-3-5-21(32-2)22(20)16-8-6-15(7-9-16)14-19(23(28)29)27-24(30)26-18-12-10-17(25)11-13-18/h3-13,19H,14H2,1-2H3,(H,28,29)(H2,26,27,30)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid?
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 438.46 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(4-fluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 22952099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).