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

C23H18Cl2FNO3 — CID 504684

IUPAC(2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(F)c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl2FNO3/c24-17-9-10-19(20(25)13-17)22(28)27(14-16-7-4-8-18(26)11-16)21(23(29)30)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1
InChIKeyQDGOYXPNZITITQ-NRFANRHFSA-N
MW446.31 g/mol
LogP5.47
Rot. Bonds7

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

(2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid (PubChem CID 504684) has the molecular formula C23H18Cl2FNO3 and a molecular weight of 446.31 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid
PubChem CID504684
Molecular FormulaC23H18Cl2FNO3
Molecular Weight446.31 g/mol
Exact Mass445.06
IUPAC Name(2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(F)c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl2FNO3/c24-17-9-10-19(20(25)13-17)22(28)27(14-16-7-4-8-18(26)11-16)21(23(29)30)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1
InChIKeyQDGOYXPNZITITQ-NRFANRHFSA-N
XLogP5.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid (CID 504684) is (2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(F)c1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid?
The InChIKey is QDGOYXPNZITITQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18Cl2FNO3/c24-17-9-10-19(20(25)13-17)22(28)27(14-16-7-4-8-18(26)11-16)21(23(29)30)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid?
(2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid has a molecular weight of 446.31 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichlorobenzoyl)-[(3-fluorophenyl)methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 504684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).