3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid

C26H24Cl2N2O4 — CID 18469459

IUPAC3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
SMILESCCc1cccc(C)c1C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C26H24Cl2N2O4/c1-3-17-7-4-6-15(2)22(17)24(31)30-21(26(33)34)14-16-10-12-18(13-11-16)29-25(32)23-19(27)8-5-9-20(23)28/h4-13,21H,3,14H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyLYEWIWRMQRJNFS-UHFFFAOYSA-N
MW499.39 g/mol
LogP5.54
Rot. Bonds8

About 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid (PubChem CID 18469459) has the molecular formula C26H24Cl2N2O4 and a molecular weight of 499.39 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
PubChem CID18469459
Molecular FormulaC26H24Cl2N2O4
Molecular Weight499.39 g/mol
Exact Mass498.11
IUPAC Name3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
SMILESCCc1cccc(C)c1C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C26H24Cl2N2O4/c1-3-17-7-4-6-15(2)22(17)24(31)30-21(26(33)34)14-16-10-12-18(13-11-16)29-25(32)23-19(27)8-5-9-20(23)28/h4-13,21H,3,14H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyLYEWIWRMQRJNFS-UHFFFAOYSA-N
XLogP5.54
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]propanoic acid
CID 12042599
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid;1-iodo-2-methylpropane;2-methylpropyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 157240766
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 69424692
4-[(E)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]amino]-3-oxoprop-1-enyl]benzoic acid
CID 139966656
(1-methylpiperidin-4-yl) 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653491
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
CID 12042605
methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 54019591

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid (CID 18469459) is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid is CCc1cccc(C)c1C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid?
The InChIKey is LYEWIWRMQRJNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4/c1-3-17-7-4-6-15(2)22(17)24(31)30-21(26(33)34)14-16-10-12-18(13-11-16)29-25(32)23-19(27)8-5-9-20(23)28/h4-13,21H,3,14H2,1-2H3,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid?
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid has a molecular weight of 499.39 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 18469459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).