(2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C23H21Cl2N3O4 — CID 59665480

IUPAC(2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C23H21Cl2N3O4/c24-17-4-2-5-18(25)21(17)22(29)28-19(23(30)31)13-14-7-9-16(10-8-14)32-12-11-15-3-1-6-20(26)27-15/h1-10,19H,11-13H2,(H2,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
InChIKeyOVSFRNHGVCEDQP-IBGZPJMESA-N
MW474.34 g/mol
LogP4.02
Rot. Bonds9

About (2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 59665480) has the molecular formula C23H21Cl2N3O4 and a molecular weight of 474.34 g/mol. Its IUPAC name is (2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID59665480
Molecular FormulaC23H21Cl2N3O4
Molecular Weight474.34 g/mol
Exact Mass473.09
IUPAC Name(2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C23H21Cl2N3O4/c24-17-4-2-5-18(25)21(17)22(29)28-19(23(30)31)13-14-7-9-16(10-8-14)32-12-11-15-3-1-6-20(26)27-15/h1-10,19H,11-13H2,(H2,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
InChIKeyOVSFRNHGVCEDQP-IBGZPJMESA-N
XLogP4.02
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 59665480) is (2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is Nc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is OVSFRNHGVCEDQP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21Cl2N3O4/c24-17-4-2-5-18(25)21(17)22(29)28-19(23(30)31)13-14-7-9-16(10-8-14)32-12-11-15-3-1-6-20(26)27-15/h1-10,19H,11-13H2,(H2,26,27)(H,28,29)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 474.34 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(6-amino-2-pyridinyl)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 59665480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).