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

C22H25NO5 — CID 59607562

IUPAC4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESCCc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1
InChIInChI=1S/C22H25NO5/c1-2-15-4-3-5-18(12-15)17-8-6-16(7-9-17)13-19(14-22(27)28)23-20(24)10-11-21(25)26/h3-9,12,19H,2,10-11,13-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t19-/m1/s1
InChIKeyMLTHNHCKMIDZEQ-LJQANCHMSA-N
MW383.44 g/mol
LogP3.28
Rot. Bonds10

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

4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607562) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607562
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESCCc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1
InChIInChI=1S/C22H25NO5/c1-2-15-4-3-5-18(12-15)17-8-6-16(7-9-17)13-19(14-22(27)28)23-20(24)10-11-21(25)26/h3-9,12,19H,2,10-11,13-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t19-/m1/s1
InChIKeyMLTHNHCKMIDZEQ-LJQANCHMSA-N
XLogP3.28
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.28
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-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid (CID 59607562) is 4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is CCc1cccc(-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-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is MLTHNHCKMIDZEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25NO5/c1-2-15-4-3-5-18(12-15)17-8-6-16(7-9-17)13-19(14-22(27)28)23-20(24)10-11-21(25)26/h3-9,12,19H,2,10-11,13-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t19-/m1/s1.
What are the key properties of 4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.28, 10 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-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).