methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate

C24H23Cl2N3O4 — CID 42632602

IUPACmethyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H23Cl2N3O4/c1-32-24(31)20(29-23(30)22-18(25)5-4-6-19(22)26)15-16-8-10-17(11-9-16)33-14-13-28-21-7-2-3-12-27-21/h2-12,20H,13-15H2,1H3,(H,27,28)(H,29,30)/t20-/m1/s1
InChIKeySDHBWRLDKKYORO-HXUWFJFHSA-N
MW488.37 g/mol
LogP4.39
Rot. Bonds10

About methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate

methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate (PubChem CID 42632602) has the molecular formula C24H23Cl2N3O4 and a molecular weight of 488.37 g/mol. Its IUPAC name is methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate
PubChem CID42632602
Molecular FormulaC24H23Cl2N3O4
Molecular Weight488.37 g/mol
Exact Mass487.11
IUPAC Namemethyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H23Cl2N3O4/c1-32-24(31)20(29-23(30)22-18(25)5-4-6-19(22)26)15-16-8-10-17(11-9-16)33-14-13-28-21-7-2-3-12-27-21/h2-12,20H,13-15H2,1H3,(H,27,28)(H,29,30)/t20-/m1/s1
InChIKeySDHBWRLDKKYORO-HXUWFJFHSA-N
XLogP4.39
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate
CID 69244240
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate
CID 68900930
methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665468
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665311
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid
CID 122532719
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate
CID 134394456
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate
CID 59665449
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate?
The IUPAC name of methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate (CID 42632602) is methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate is COC(=O)[C@@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate?
The InChIKey is SDHBWRLDKKYORO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4/c1-32-24(31)20(29-23(30)22-18(25)5-4-6-19(22)26)15-16-8-10-17(11-9-16)33-14-13-28-21-7-2-3-12-27-21/h2-12,20H,13-15H2,1H3,(H,27,28)(H,29,30)/t20-/m1/s1.
What are the key properties of methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate?
methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate has a molecular weight of 488.37 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate is sourced from PubChem (CID 42632602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).