4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid

C24H29NO5 — CID 67820332

IUPAC4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](C)CCN(Cc1ccc(-c2ccccc2)cc1)C(=O)CCC(=O)O
InChIInChI=1S/C24H29NO5/c1-3-30-24(29)18(2)15-16-25(22(26)13-14-23(27)28)17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-12,18H,3,13-17H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyMXNHTINFDMMMDM-GOSISDBHSA-N
MW411.50 g/mol
LogP4.14
Rot. Bonds11

About 4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid

4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 67820332) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid
PubChem CID67820332
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](C)CCN(Cc1ccc(-c2ccccc2)cc1)C(=O)CCC(=O)O
InChIInChI=1S/C24H29NO5/c1-3-30-24(29)18(2)15-16-25(22(26)13-14-23(27)28)17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-12,18H,3,13-17H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyMXNHTINFDMMMDM-GOSISDBHSA-N
XLogP4.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid (CID 67820332) is 4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid is CCOC(=O)[C@H](C)CCN(Cc1ccc(-c2ccccc2)cc1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is MXNHTINFDMMMDM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29NO5/c1-3-30-24(29)18(2)15-16-25(22(26)13-14-23(27)28)17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-12,18H,3,13-17H2,1-2H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid?
4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 411.50 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-4-ethoxy-3-methyl-4-oxobutyl]-[(4-phenylphenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67820332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).