2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid

C19H21NO3 — CID 132970980

IUPAC2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid
SMILESCN(Cc1ccccc1-c1ccccc1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C19H21NO3/c1-19(2,18(22)23)17(21)20(3)13-15-11-7-8-12-16(15)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,22,23)
InChIKeyXYBHUJXUYITQCD-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.42
Rot. Bonds5

About 2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid

2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid (PubChem CID 132970980) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid
PubChem CID132970980
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid
SMILESCN(Cc1ccccc1-c1ccccc1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C19H21NO3/c1-19(2,18(22)23)17(21)20(3)13-15-11-7-8-12-16(15)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,22,23)
InChIKeyXYBHUJXUYITQCD-UHFFFAOYSA-N
XLogP3.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-N,2-dimethyl-2-phenylpropanamide
CID 112790320
2,2-dimethyl-3-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]-3-oxopropanoic acid
CID 82820939
acetic acid;1-ethyl-2-phenylbenzene
CID 67681814
N-methyl-3-methylsulfonyl-N-[(2-phenylphenyl)methyl]benzamide
CID 60618534
benzoic acid;1-ethyl-2-phenylbenzene
CID 66846233
(2-phenylphenyl)methyl 2,2-dimethylpropanoate
CID 143507631
(2S)-2-imidazol-1-yl-N-methyl-N-[(2-phenylphenyl)methyl]propanamide
CID 95284747
3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821859
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid
CID 87312522
2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid
CID 82039436
2-methyl-2-[methyl-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]amino]propanoic acid
CID 62822661
carbonic acid;1-(2-methylpropyl)-2-phenylbenzene
CID 157367920

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid (CID 132970980) is 2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid is CN(Cc1ccccc1-c1ccccc1)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid?
The InChIKey is XYBHUJXUYITQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-19(2,18(22)23)17(21)20(3)13-15-11-7-8-12-16(15)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,22,23).
What are the key properties of 2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid?
2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[methyl-[(2-phenylphenyl)methyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 132970980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).