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

C24H23Cl2N3O4 — CID 74338092

IUPAC2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
SMILESO=C(NC(Cc1cccc(OCCCNc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H23Cl2N3O4/c25-18-8-4-9-19(26)22(18)23(30)29-20(24(31)32)15-16-6-3-7-17(14-16)33-13-5-12-28-21-10-1-2-11-27-21/h1-4,6-11,14,20H,5,12-13,15H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyKRNPACMXJWBKFZ-UHFFFAOYSA-N
MW488.37 g/mol
LogP4.70
Rot. Bonds11

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

2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid (PubChem CID 74338092) has the molecular formula C24H23Cl2N3O4 and a molecular weight of 488.37 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
PubChem CID74338092
Molecular FormulaC24H23Cl2N3O4
Molecular Weight488.37 g/mol
Exact Mass487.11
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid
SMILESO=C(NC(Cc1cccc(OCCCNc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H23Cl2N3O4/c25-18-8-4-9-19(26)22(18)23(30)29-20(24(31)32)15-16-6-3-7-17(14-16)33-13-5-12-28-21-10-1-2-11-27-21/h1-4,6-11,14,20H,5,12-13,15H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyKRNPACMXJWBKFZ-UHFFFAOYSA-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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Related Compounds

N-(2,6-dichlorobenzoyl)-O-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-L-tyrosine
CID 24864721
N-(2,6-dichlorobenzoyl)-O-{2-[6-(methylamino)pyridin-2-yl]ethyl}-L-tyrosine
CID 24864898
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866515
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25025937
N-(2,6-dichlorobenzoyl)-O-[2-(1-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethyl]-L-tyrosine
CID 59665343
O-[2-(6-aminopyridin-2-yl)ethyl]-N-[(2,6-dichlorophenyl)carbonyl]-L-tyrosine
CID 59665480
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid
CID 68900219
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 70694228
(3S)-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-3-[(4-propan-2-yloxybenzoyl)amino]butanoic acid
CID 71550913
(2S)-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 16665100
N-(2,6-dichlorobenzoyl)-O-[2-(pyridin-2-ylamino)ethyl]-L-tyrosine
CID 24864541
N-(2,6-dichlorobenzoyl)-O-[3-(pyridin-2-ylamino)propyl]-L-tyrosine
CID 24864718

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid (CID 74338092) is 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid is O=C(NC(Cc1cccc(OCCCNc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid?
The InChIKey is KRNPACMXJWBKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4/c25-18-8-4-9-19(26)22(18)23(30)29-20(24(31)32)15-16-6-3-7-17(14-16)33-13-5-12-28-21-10-1-2-11-27-21/h1-4,6-11,14,20H,5,12-13,15H2,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid?
2-[(2,6-dichlorobenzoyl)amino]-3-[3-[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 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 74338092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).