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

C22H23Cl2NO5 — CID 19073788

IUPAC2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1cccc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2NO5/c1-13(25-20(26)11-16(22(29)30)12-21(27)28)19(15-5-7-17(23)8-6-15)10-14-3-2-4-18(24)9-14/h2-9,13,16,19H,10-12H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyRUEMRHLCINIGII-UHFFFAOYSA-N
MW452.33 g/mol
LogP4.39
Rot. Bonds10

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

2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid (PubChem CID 19073788) has the molecular formula C22H23Cl2NO5 and a molecular weight of 452.33 g/mol. Its IUPAC name is 2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
PubChem CID19073788
Molecular FormulaC22H23Cl2NO5
Molecular Weight452.33 g/mol
Exact Mass451.10
IUPAC Name2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1cccc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2NO5/c1-13(25-20(26)11-16(22(29)30)12-21(27)28)19(15-5-7-17(23)8-6-15)10-14-3-2-4-18(24)9-14/h2-9,13,16,19H,10-12H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyRUEMRHLCINIGII-UHFFFAOYSA-N
XLogP4.39
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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-[[3-(4-chlorophenyl)-4-(5-chlorothiophen-2-yl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073646
2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073771
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073585
(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 57205631
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
CID 10173713
N-[(3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-phenylbenzamide
CID 142818762
4-amino-N-[1-(3-chlorophenyl)propan-2-yl]-3-methylbutanamide
CID 81075790
(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
CID 122038931

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid (CID 19073788) is 2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid is CC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1cccc(Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
The InChIKey is RUEMRHLCINIGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO5/c1-13(25-20(26)11-16(22(29)30)12-21(27)28)19(15-5-7-17(23)8-6-15)10-14-3-2-4-18(24)9-14/h2-9,13,16,19H,10-12H2,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid?
2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid has a molecular weight of 452.33 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 19073788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).