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

C29H30ClNO6 — CID 19073771

IUPAC2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCOc1ccccc1-c1ccc(C(Cc2ccc(Cl)cc2)C(C)NC(=O)CC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C29H30ClNO6/c1-18(31-27(32)16-22(29(35)36)17-28(33)34)25(15-19-7-13-23(30)14-8-19)21-11-9-20(10-12-21)24-5-3-4-6-26(24)37-2/h3-14,18,22,25H,15-17H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyYURJLGGMTODOLN-UHFFFAOYSA-N
MW524.01 g/mol
LogP5.41
Rot. Bonds12

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

2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid (PubChem CID 19073771) has the molecular formula C29H30ClNO6 and a molecular weight of 524.01 g/mol. Its IUPAC name is 2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid
PubChem CID19073771
Molecular FormulaC29H30ClNO6
Molecular Weight524.01 g/mol
Exact Mass523.18
IUPAC Name2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCOc1ccccc1-c1ccc(C(Cc2ccc(Cl)cc2)C(C)NC(=O)CC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C29H30ClNO6/c1-18(31-27(32)16-22(29(35)36)17-28(33)34)25(15-19-7-13-23(30)14-8-19)21-11-9-20(10-12-21)24-5-3-4-6-26(24)37-2/h3-14,18,22,25H,15-17H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyYURJLGGMTODOLN-UHFFFAOYSA-N
XLogP5.41
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.01
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073785
2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073585
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
2-[2-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073646
N-[(3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-phenylbenzamide
CID 142818762
(2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid
CID 68752507
(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 57205631
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
4-[[(4S)-5-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68753820
N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide
CID 10025786
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-(2-methylphenyl)-5-oxopentanamide
CID 23404775

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid (CID 19073771) is 2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid is COc1ccccc1-c1ccc(C(Cc2ccc(Cl)cc2)C(C)NC(=O)CC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The InChIKey is YURJLGGMTODOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO6/c1-18(31-27(32)16-22(29(35)36)17-28(33)34)25(15-19-7-13-23(30)14-8-19)21-11-9-20(10-12-21)24-5-3-4-6-26(24)37-2/h3-14,18,22,25H,15-17H2,1-2H3,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid has a molecular weight of 524.01 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 19073771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).