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

C25H25Cl2N3O4 — CID 24864719

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H25Cl2N3O4/c26-19-6-5-7-20(27)23(19)24(31)30-21(25(32)33)16-17-9-11-18(12-10-17)34-15-4-3-14-29-22-8-1-2-13-28-22/h1-2,5-13,21H,3-4,14-16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
InChIKeyHKOMVWLUPCUKGC-NRFANRHFSA-N
MW502.40 g/mol
LogP5.09
Rot. Bonds12

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid (PubChem CID 24864719) has the molecular formula C25H25Cl2N3O4 and a molecular weight of 502.40 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid
PubChem CID24864719
Molecular FormulaC25H25Cl2N3O4
Molecular Weight502.40 g/mol
Exact Mass501.12
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H25Cl2N3O4/c26-19-6-5-7-20(27)23(19)24(31)30-21(25(32)33)16-17-9-11-18(12-10-17)34-15-4-3-14-29-22-8-1-2-13-28-22/h1-2,5-13,21H,3-4,14-16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
InChIKeyHKOMVWLUPCUKGC-NRFANRHFSA-N
XLogP5.09
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 55.09
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-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid (CID 24864719) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid?
The InChIKey is HKOMVWLUPCUKGC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4/c26-19-6-5-7-20(27)23(19)24(31)30-21(25(32)33)16-17-9-11-18(12-10-17)34-15-4-3-14-29-22-8-1-2-13-28-22/h1-2,5-13,21H,3-4,14-16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid has a molecular weight of 502.40 g/mol, XLogP of 5.09, 12 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-[4-(pyridin-2-ylamino)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 24864719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).