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

C24H23Cl2N3O4 — CID 24864898

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C24H23Cl2N3O4/c1-27-21-7-2-4-16(28-21)12-13-33-17-10-8-15(9-11-17)14-20(24(31)32)29-23(30)22-18(25)5-3-6-19(22)26/h2-11,20H,12-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyBPTWIXQUGNKCHT-FQEVSTJZSA-N
MW488.37 g/mol
LogP4.48
Rot. Bonds10

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 24864898) has the molecular formula C24H23Cl2N3O4 and a molecular weight of 488.37 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID24864898
Molecular FormulaC24H23Cl2N3O4
Molecular Weight488.37 g/mol
Exact Mass487.11
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C24H23Cl2N3O4/c1-27-21-7-2-4-16(28-21)12-13-33-17-10-8-15(9-11-17)14-20(24(31)32)29-23(30)22-18(25)5-3-6-19(22)26/h2-11,20H,12-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyBPTWIXQUGNKCHT-FQEVSTJZSA-N
XLogP4.48
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 24864898) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is BPTWIXQUGNKCHT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4/c1-27-21-7-2-4-16(28-21)12-13-33-17-10-8-15(9-11-17)14-20(24(31)32)29-23(30)22-18(25)5-3-6-19(22)26/h2-11,20H,12-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 488.37 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 24864898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).