(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid

C24H23Cl2N3O4 — CID 24864718

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H23Cl2N3O4/c25-18-5-3-6-19(26)22(18)23(30)29-20(24(31)32)15-16-8-10-17(11-9-16)33-14-4-13-28-21-7-1-2-12-27-21/h1-3,5-12,20H,4,13-15H2,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyACAKBZZHDIANCL-FQEVSTJZSA-N
MW488.37 g/mol
LogP4.70
Rot. Bonds11

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid (PubChem CID 24864718) 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-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
PubChem CID24864718
Molecular FormulaC24H23Cl2N3O4
Molecular Weight488.37 g/mol
Exact Mass487.11
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H23Cl2N3O4/c25-18-5-3-6-19(26)22(18)23(30)29-20(24(31)32)15-16-8-10-17(11-9-16)33-14-4-13-28-21-7-1-2-12-27-21/h1-3,5-12,20H,4,13-15H2,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyACAKBZZHDIANCL-FQEVSTJZSA-N
XLogP4.70
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid (CID 24864718) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid?
The InChIKey is ACAKBZZHDIANCL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4/c25-18-5-3-6-19(26)22(18)23(30)29-20(24(31)32)15-16-8-10-17(11-9-16)33-14-4-13-28-21-7-1-2-12-27-21/h1-3,5-12,20H,4,13-15H2,(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-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid has a molecular weight of 488.37 g/mol, XLogP of 4.70, 11 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-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 24864718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).