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

C24H22Cl2FN3O4 — CID 24865624

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1
InChIInChI=1S/C24H22Cl2FN3O4/c1-28-21-7-2-4-15(29-21)10-11-34-20-9-8-14(12-18(20)27)13-19(24(32)33)30-23(31)22-16(25)5-3-6-17(22)26/h2-9,12,19H,10-11,13H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t19-/m0/s1
InChIKeyRQGAXIDPYFPPMW-IBGZPJMESA-N
MW506.36 g/mol
LogP4.62
Rot. Bonds10

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 24865624) has the molecular formula C24H22Cl2FN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID24865624
Molecular FormulaC24H22Cl2FN3O4
Molecular Weight506.36 g/mol
Exact Mass505.10
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1
InChIInChI=1S/C24H22Cl2FN3O4/c1-28-21-7-2-4-15(29-21)10-11-34-20-9-8-14(12-18(20)27)13-19(24(32)33)30-23(31)22-16(25)5-3-6-17(22)26/h2-9,12,19H,10-11,13H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t19-/m0/s1
InChIKeyRQGAXIDPYFPPMW-IBGZPJMESA-N
XLogP4.62
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 54.62
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-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 24865624) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is RQGAXIDPYFPPMW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22Cl2FN3O4/c1-28-21-7-2-4-15(29-21)10-11-34-20-9-8-14(12-18(20)27)13-19(24(32)33)30-23(31)22-16(25)5-3-6-17(22)26/h2-9,12,19H,10-11,13H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 506.36 g/mol, XLogP of 4.62, 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-[3-fluoro-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 24865624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).