4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid

C20H19Cl2NO5 — CID 59607785

IUPAC4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C20H19Cl2NO5/c21-14-5-6-17(22)16(10-14)13-3-1-12(2-4-13)9-15(11-20(27)28)23-18(24)7-8-19(25)26/h1-6,10,15H,7-9,11H2,(H,23,24)(H,25,26)(H,27,28)/t15-/m1/s1
InChIKeyMJKKFEICTFYNSL-OAHLLOKOSA-N
MW424.28 g/mol
LogP4.03
Rot. Bonds9

About 4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid

4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607785) has the molecular formula C20H19Cl2NO5 and a molecular weight of 424.28 g/mol. Its IUPAC name is 4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607785
Molecular FormulaC20H19Cl2NO5
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Name4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C20H19Cl2NO5/c21-14-5-6-17(22)16(10-14)13-3-1-12(2-4-13)9-15(11-20(27)28)23-18(24)7-8-19(25)26/h1-6,10,15H,7-9,11H2,(H,23,24)(H,25,26)(H,27,28)/t15-/m1/s1
InChIKeyMJKKFEICTFYNSL-OAHLLOKOSA-N
XLogP4.03
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(R)-4-(1-carboxy-3-(3'-chlorobiphenyl-4-yl)propan-2-ylamino)-4-oxobutanoic acid
CID 59607741
(2R,4S)-4-(3-carboxy-propionylamino)-5-(3'-chloro-biphenyl-4-yl)-2-methyl-pentanoic acid
CID 57335180
Catpb
CID 53308747
(4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 155516431
(S)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamino)-pentanoic acid
CID 9976354
4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607562
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
(R)-4-(biphenyl-4-yl)-3-(3-carboxypropanamido)butanoic acid
CID 59607667
4-[[(2R)-1-carboxy-3-[4-(2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607671
4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607684
4-[[(2R)-1-carboxy-3-[4-(3-chloro-5-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607723
US8822534, Example 5-4
CID 59607748

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (CID 59607785) is 4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is MJKKFEICTFYNSL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19Cl2NO5/c21-14-5-6-17(22)16(10-14)13-3-1-12(2-4-13)9-15(11-20(27)28)23-18(24)7-8-19(25)26/h1-6,10,15H,7-9,11H2,(H,23,24)(H,25,26)(H,27,28)/t15-/m1/s1.
What are the key properties of 4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 424.28 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).