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

C21H23NO6 — CID 59607793

IUPAC4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESCOc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1
InChIInChI=1S/C21H23NO6/c1-28-18-4-2-3-16(12-18)15-7-5-14(6-8-15)11-17(13-21(26)27)22-19(23)9-10-20(24)25/h2-8,12,17H,9-11,13H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyCYUXFAHRLNDKQJ-QGZVFWFLSA-N
MW385.42 g/mol
LogP2.73
Rot. Bonds10

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

4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607793) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607793
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESCOc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1
InChIInChI=1S/C21H23NO6/c1-28-18-4-2-3-16(12-18)15-7-5-14(6-8-15)11-17(13-21(26)27)22-19(23)9-10-20(24)25/h2-8,12,17H,9-11,13H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyCYUXFAHRLNDKQJ-QGZVFWFLSA-N
XLogP2.73
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (CID 59607793) is 4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is COc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1.
What is the InChIKey of 4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CYUXFAHRLNDKQJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23NO6/c1-28-18-4-2-3-16(12-18)15-7-5-14(6-8-15)11-17(13-21(26)27)22-19(23)9-10-20(24)25/h2-8,12,17H,9-11,13H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1.
What are the key properties of 4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 385.42 g/mol, XLogP of 2.73, 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-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).