(2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid

C22H18Cl2N2O4 — CID 504690

IUPAC(2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc[n+]([O-])c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N2O4/c23-17-8-9-18(19(24)12-17)21(27)26(14-16-7-4-10-25(30)13-16)20(22(28)29)11-15-5-2-1-3-6-15/h1-10,12-13,20H,11,14H2,(H,28,29)/t20-/m0/s1
InChIKeyZNJDRRQIWBPUMA-FQEVSTJZSA-N
MW445.30 g/mol
LogP3.97
Rot. Bonds7

About (2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid

(2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid (PubChem CID 504690) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
PubChem CID504690
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name(2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(Cc1ccc[n+]([O-])c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H18Cl2N2O4/c23-17-8-9-18(19(24)12-17)21(27)26(14-16-7-4-10-25(30)13-16)20(22(28)29)11-15-5-2-1-3-6-15/h1-10,12-13,20H,11,14H2,(H,28,29)/t20-/m0/s1
InChIKeyZNJDRRQIWBPUMA-FQEVSTJZSA-N
XLogP3.97
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid (CID 504690) is (2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc[n+]([O-])c1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZNJDRRQIWBPUMA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c23-17-8-9-18(19(24)12-17)21(27)26(14-16-7-4-10-25(30)13-16)20(22(28)29)11-15-5-2-1-3-6-15/h1-10,12-13,20H,11,14H2,(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid?
(2S)-2-[(2,4-dichlorobenzoyl)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid has a molecular weight of 445.30 g/mol, XLogP of 3.97, 7 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)-[(1-oxidopyridin-1-ium-3-yl)methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 504690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).