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

C21H22ClNO6 — CID 59607708

IUPAC4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(Cl)cc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C21H22ClNO6/c1-29-18-7-6-15(22)11-17(18)14-4-2-13(3-5-14)10-16(12-21(27)28)23-19(24)8-9-20(25)26/h2-7,11,16H,8-10,12H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t16-/m1/s1
InChIKeyQLCPDIVEFVTPQJ-MRXNPFEDSA-N
MW419.86 g/mol
LogP3.38
Rot. Bonds10

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

4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607708) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607708
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(Cl)cc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C21H22ClNO6/c1-29-18-7-6-15(22)11-17(18)14-4-2-13(3-5-14)10-16(12-21(27)28)23-19(24)8-9-20(25)26/h2-7,11,16H,8-10,12H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t16-/m1/s1
InChIKeyQLCPDIVEFVTPQJ-MRXNPFEDSA-N
XLogP3.38
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

Meglitinide
CID 41214
HB 093
CID 43709
4-[[(2R)-1-carboxy-3-[4-(2-ethoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 49822380
US8822534, Example 5-7
CID 59607629
4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607750
4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607793
4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607873
(2S)-2-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44307818
(2S)-2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44307998
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44308074
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44308075
4-[[(2R)-1-[4-(5-chloro-2-methoxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 59607800

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (CID 59607708) is 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is COc1ccc(Cl)cc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QLCPDIVEFVTPQJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-29-18-7-6-15(22)11-17(18)14-4-2-13(3-5-14)10-16(12-21(27)28)23-19(24)8-9-20(25)26/h2-7,11,16H,8-10,12H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t16-/m1/s1.
What are the key properties of 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 419.86 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).