(3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid

C27H31NO2 — CID 70081140

IUPAC(3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@H](CC(=O)O)c1ccccc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO2/c1-27(2,3)24(18-26(29)30)23-16-10-11-17-25(23)28(19-21-12-6-4-7-13-21)20-22-14-8-5-9-15-22/h4-17,24H,18-20H2,1-3H3,(H,29,30)/t24-/m1/s1
InChIKeyYIKAZKZTUMURMV-XMMPIXPASA-N
MW401.55 g/mol
LogP6.50
Rot. Bonds8

About (3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid

(3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid (PubChem CID 70081140) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is (3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid
PubChem CID70081140
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name(3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@H](CC(=O)O)c1ccccc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO2/c1-27(2,3)24(18-26(29)30)23-16-10-11-17-25(23)28(19-21-12-6-4-7-13-21)20-22-14-8-5-9-15-22/h4-17,24H,18-20H2,1-3H3,(H,29,30)/t24-/m1/s1
InChIKeyYIKAZKZTUMURMV-XMMPIXPASA-N
XLogP6.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(dibenzylamino)phenyl]propan-1-one
CID 174718965
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
3-(dibenzylamino)oxybutanoic acid
CID 57058086
3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid
CID 82317319
3-[benzyl(cyanomethyl)amino]butanoic acid
CID 13242199
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
2-[benzyl(methyl)amino]-N-propan-2-ylacetamide
CID 54808895
1-(N-benzyl-2-methylanilino)propan-2-one
CID 21318921
(2S)-2-amino-N-benzyl-N,3,3-trimethylbutanamide
CID 61148158
2-amino-N-benzyl-N,3,3-trimethylbutanamide
CID 76891956
3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid
CID 113340772
(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid
CID 10761896

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid?
The IUPAC name of (3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid (CID 70081140) is (3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for (3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid is CC(C)(C)[C@H](CC(=O)O)c1ccccc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid?
The InChIKey is YIKAZKZTUMURMV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31NO2/c1-27(2,3)24(18-26(29)30)23-16-10-11-17-25(23)28(19-21-12-6-4-7-13-21)20-22-14-8-5-9-15-22/h4-17,24H,18-20H2,1-3H3,(H,29,30)/t24-/m1/s1.
What are the key properties of (3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid?
(3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid has a molecular weight of 401.55 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(dibenzylamino)phenyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 70081140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).