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

C23H23ClN4O4 — CID 25026134

IUPAC(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ncccc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C23H23ClN4O4/c1-25-20-6-2-4-16(27-20)11-13-32-17-9-7-15(8-10-17)14-19(23(30)31)28-22(29)21-18(24)5-3-12-26-21/h2-10,12,19H,11,13-14H2,1H3,(H,25,27)(H,28,29)(H,30,31)/t19-/m0/s1
InChIKeyDDZKNAJTYORWKZ-IBGZPJMESA-N
MW454.91 g/mol
LogP3.22
Rot. Bonds10

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

(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 25026134) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is (2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID25026134
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ncccc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C23H23ClN4O4/c1-25-20-6-2-4-16(27-20)11-13-32-17-9-7-15(8-10-17)14-19(23(30)31)28-22(29)21-18(24)5-3-12-26-21/h2-10,12,19H,11,13-14H2,1H3,(H,25,27)(H,28,29)(H,30,31)/t19-/m0/s1
InChIKeyDDZKNAJTYORWKZ-IBGZPJMESA-N
XLogP3.22
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(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)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 68901306
(2S)-2-[(2-chloro-4-pyrrolidin-1-ylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24864727
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
CID 25025933
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665311
(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)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 69243992
(2S)-2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866692
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[5-methoxy-6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866003
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 25026134) is (2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ncccc3Cl)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is DDZKNAJTYORWKZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-25-20-6-2-4-16(27-20)11-13-32-17-9-7-15(8-10-17)14-19(23(30)31)28-22(29)21-18(24)5-3-12-26-21/h2-10,12,19H,11,13-14H2,1H3,(H,25,27)(H,28,29)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 454.91 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25026134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).