(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C24H23ClFN3O4 — CID 24866358

IUPAC(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C24H23ClFN3O4/c1-27-22-4-2-3-17(28-22)11-12-33-18-8-5-15(6-9-18)13-21(24(31)32)29-23(30)19-10-7-16(26)14-20(19)25/h2-10,14,21H,11-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t21-/m0/s1
InChIKeyQJPJMPQXWLLPPI-NRFANRHFSA-N
MW471.92 g/mol
LogP3.96
Rot. Bonds10

About (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 24866358) has the molecular formula C24H23ClFN3O4 and a molecular weight of 471.92 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID24866358
Molecular FormulaC24H23ClFN3O4
Molecular Weight471.92 g/mol
Exact Mass471.14
IUPAC Name(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C24H23ClFN3O4/c1-27-22-4-2-3-17(28-22)11-12-33-18-8-5-15(6-9-18)13-21(24(31)32)29-23(30)19-10-7-16(26)14-20(19)25/h2-10,14,21H,11-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t21-/m0/s1
InChIKeyQJPJMPQXWLLPPI-NRFANRHFSA-N
XLogP3.96
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dichlorobenzoyl)-O-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-L-tyrosine
CID 24864721
N-(2,6-dichlorobenzoyl)-O-{2-[6-(methylamino)pyridin-2-yl]ethyl}-L-tyrosine
CID 24864898
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866515
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866516
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25025937
N-(2,6-dichlorobenzoyl)-O-[2-(1-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethyl]-L-tyrosine
CID 59665343
O-[2-(6-aminopyridin-2-yl)ethyl]-N-[(2,6-dichlorophenyl)carbonyl]-L-tyrosine
CID 59665480
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid
CID 68900219
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 68901306
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 70694228
N-(2,6-dichlorobenzoyl)-O-[2-(pyridin-2-ylamino)ethyl]-L-tyrosine
CID 24864541
N-(2,6-dichlorobenzoyl)-O-[3-(pyridin-2-ylamino)propyl]-L-tyrosine
CID 24864718

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 24866358) is (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is QJPJMPQXWLLPPI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23ClFN3O4/c1-27-22-4-2-3-17(28-22)11-12-33-18-8-5-15(6-9-18)13-21(24(31)32)29-23(30)19-10-7-16(26)14-20(19)25/h2-10,14,21H,11-13H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 471.92 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 24866358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).