(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid

C22H25N5O4 — CID 25025933

IUPAC(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3cn[nH]c3C)C(=O)O)cc2)n1
InChIInChI=1S/C22H25N5O4/c1-14-18(13-24-27-14)21(28)26-19(22(29)30)12-15-6-8-17(9-7-15)31-11-10-16-4-3-5-20(23-2)25-16/h3-9,13,19H,10-12H2,1-2H3,(H,23,25)(H,24,27)(H,26,28)(H,29,30)/t19-/m0/s1
InChIKeyLBKCWMCSYALVTH-IBGZPJMESA-N
MW423.47 g/mol
LogP2.20
Rot. Bonds10

About (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid

(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 25025933) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
PubChem CID25025933
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3cn[nH]c3C)C(=O)O)cc2)n1
InChIInChI=1S/C22H25N5O4/c1-14-18(13-24-27-14)21(28)26-19(22(29)30)12-15-6-8-17(9-7-15)31-11-10-16-4-3-5-20(23-2)25-16/h3-9,13,19H,10-12H2,1-2H3,(H,23,25)(H,24,27)(H,26,28)(H,29,30)/t19-/m0/s1
InChIKeyLBKCWMCSYALVTH-IBGZPJMESA-N
XLogP2.20
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]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

(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 68901306
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 69243992
(2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68898749
(2S)-2-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68900265
(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25026134
(2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866692
(2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25184627
(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25184417
(2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24864727
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665311
3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid
CID 70115234
(3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid
CID 54368391

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid (CID 25025933) is (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3cn[nH]c3C)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is LBKCWMCSYALVTH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N5O4/c1-14-18(13-24-27-14)21(28)26-19(22(29)30)12-15-6-8-17(9-7-15)31-11-10-16-4-3-5-20(23-2)25-16/h3-9,13,19H,10-12H2,1-2H3,(H,23,25)(H,24,27)(H,26,28)(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid?
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 423.47 g/mol, XLogP of 2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 25025933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).