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

C25H25Cl2N3O3 — CID 24865999

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butyl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(CCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H25Cl2N3O3/c26-19-7-5-8-20(27)23(19)24(31)30-21(25(32)33)16-18-12-10-17(11-13-18)6-1-3-14-28-22-9-2-4-15-29-22/h2,4-5,7-13,15,21H,1,3,6,14,16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
InChIKeyCFUKCNIRQBDDDD-NRFANRHFSA-N
MW486.40 g/mol
LogP5.25
Rot. Bonds11

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butyl]phenyl]propanoic acid (PubChem CID 24865999) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butyl]phenyl]propanoic acid
PubChem CID24865999
Molecular FormulaC25H25Cl2N3O3
Molecular Weight486.40 g/mol
Exact Mass485.13
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butyl]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(CCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H25Cl2N3O3/c26-19-7-5-8-20(27)23(19)24(31)30-21(25(32)33)16-18-12-10-17(11-13-18)6-1-3-14-28-22-9-2-4-15-29-22/h2,4-5,7-13,15,21H,1,3,6,14,16H2,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
InChIKeyCFUKCNIRQBDDDD-NRFANRHFSA-N
XLogP5.25
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)butyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butyl]phenyl]propanoic acid (CID 24865999) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butyl]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(CCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butyl]phenyl]propanoic acid?
The InChIKey is CFUKCNIRQBDDDD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c26-19-7-5-8-20(27)23(19)24(31)30-21(25(32)33)16-18-12-10-17(11-13-18)6-1-3-14-28-22-9-2-4-15-29-22/h2,4-5,7-13,15,21H,1,3,6,14,16H2,(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)butyl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butyl]phenyl]propanoic acid has a molecular weight of 486.40 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butyl]phenyl]propanoic acid is sourced from PubChem (CID 24865999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).