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

C21H23NO5 — CID 59607684

IUPAC4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C21H23NO5/c1-14-4-2-3-5-18(14)16-8-6-15(7-9-16)12-17(13-21(26)27)22-19(23)10-11-20(24)25/h2-9,17H,10-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyRHMKDXWHIAONSO-QGZVFWFLSA-N
MW369.42 g/mol
LogP3.03
Rot. Bonds9

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

4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607684) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607684
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C21H23NO5/c1-14-4-2-3-5-18(14)16-8-6-15(7-9-16)12-17(13-21(26)27)22-19(23)10-11-20(24)25/h2-9,17H,10-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
InChIKeyRHMKDXWHIAONSO-QGZVFWFLSA-N
XLogP3.03
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (CID 59607684) is 4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is Cc1ccccc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is RHMKDXWHIAONSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14-4-2-3-5-18(14)16-8-6-15(7-9-16)12-17(13-21(26)27)22-19(23)10-11-20(24)25/h2-9,17H,10-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1.
What are the key properties of 4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-carboxy-3-[4-(2-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 369.42 g/mol, XLogP of 3.03, 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-methylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).