2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid

C23H26ClNO6 — CID 19073785

IUPAC2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCOc1ccc(CC(c2ccc(Cl)cc2)C(C)NC(=O)CC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H26ClNO6/c1-14(25-21(26)12-17(23(29)30)13-22(27)28)20(16-5-7-18(24)8-6-16)11-15-3-9-19(31-2)10-4-15/h3-10,14,17,20H,11-13H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyGDYBMDQYUXRSAA-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.75
Rot. Bonds11

About 2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid

2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid (PubChem CID 19073785) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
PubChem CID19073785
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Name2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCOc1ccc(CC(c2ccc(Cl)cc2)C(C)NC(=O)CC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H26ClNO6/c1-14(25-21(26)12-17(23(29)30)13-22(27)28)20(16-5-7-18(24)8-6-16)11-15-3-9-19(31-2)10-4-15/h3-10,14,17,20H,11-13H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyGDYBMDQYUXRSAA-UHFFFAOYSA-N
XLogP3.75
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid with MolForge

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Related Compounds

2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073771
2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073788
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073646
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073585
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
CID 10173713
1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid
CID 21435191
2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 146568519
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 23404768

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid (CID 19073785) is 2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid is COc1ccc(CC(c2ccc(Cl)cc2)C(C)NC(=O)CC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The InChIKey is GDYBMDQYUXRSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO6/c1-14(25-21(26)12-17(23(29)30)13-22(27)28)20(16-5-7-18(24)8-6-16)11-15-3-9-19(31-2)10-4-15/h3-10,14,17,20H,11-13H2,1-2H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid has a molecular weight of 447.92 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 19073785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).