(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C23H22Cl2N4O4 — CID 25025937

IUPAC(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C23H22Cl2N4O4/c1-26-20-4-2-3-15(28-20)9-10-33-16-7-5-14(6-8-16)11-19(23(31)32)29-22(30)21-17(24)12-27-13-18(21)25/h2-8,12-13,19H,9-11H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t19-/m0/s1
InChIKeyWORXKOOYMZPIGP-IBGZPJMESA-N
MW489.36 g/mol
LogP3.87
Rot. Bonds10

About (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 25025937) has the molecular formula C23H22Cl2N4O4 and a molecular weight of 489.36 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID25025937
Molecular FormulaC23H22Cl2N4O4
Molecular Weight489.36 g/mol
Exact Mass488.10
IUPAC Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C23H22Cl2N4O4/c1-26-20-4-2-3-15(28-20)9-10-33-16-7-5-14(6-8-16)11-19(23(31)32)29-22(30)21-17(24)12-27-13-18(21)25/h2-8,12-13,19H,9-11H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t19-/m0/s1
InChIKeyWORXKOOYMZPIGP-IBGZPJMESA-N
XLogP3.87
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 25025937) is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is WORXKOOYMZPIGP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22Cl2N4O4/c1-26-20-4-2-3-15(28-20)9-10-33-16-7-5-14(6-8-16)11-19(23(31)32)29-22(30)21-17(24)12-27-13-18(21)25/h2-8,12-13,19H,9-11H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 489.36 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25025937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).