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

C20H20ClNO5 — CID 59607602

IUPAC4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C20H20ClNO5/c21-17-4-2-1-3-16(17)14-7-5-13(6-8-14)11-15(12-20(26)27)22-18(23)9-10-19(24)25/h1-8,15H,9-12H2,(H,22,23)(H,24,25)(H,26,27)/t15-/m1/s1
InChIKeyXEOHSKRBTKLXRC-OAHLLOKOSA-N
MW389.84 g/mol
LogP3.37
Rot. Bonds9

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

4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607602) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607602
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C20H20ClNO5/c21-17-4-2-1-3-16(17)14-7-5-13(6-8-14)11-15(12-20(26)27)22-18(23)9-10-19(24)25/h1-8,15H,9-12H2,(H,22,23)(H,24,25)(H,26,27)/t15-/m1/s1
InChIKeyXEOHSKRBTKLXRC-OAHLLOKOSA-N
XLogP3.37
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607840
4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid
CID 82543182
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 59607891
4-[[(2R)-1-carboxy-3-(4-phenylphenyl)propan-2-yl]amino]pent-4-enoic acid
CID 90334439
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 59607818
(2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid
CID 68752507
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
3-(3-carboxypropanoylamino)-5-phenylpentanoic acid
CID 57140323
4-[[(4S)-5-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68753820
2-[4-(2-chlorophenyl)phenyl]-N-hydroxyacetamide
CID 53315904

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (CID 59607602) is 4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is XEOHSKRBTKLXRC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20ClNO5/c21-17-4-2-1-3-16(17)14-7-5-13(6-8-14)11-15(12-20(26)27)22-18(23)9-10-19(24)25/h1-8,15H,9-12H2,(H,22,23)(H,24,25)(H,26,27)/t15-/m1/s1.
What are the key properties of 4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 389.84 g/mol, XLogP of 3.37, 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-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).