2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid

C20H21NO5 — CID 118292572

IUPAC2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid
SMILESCCN(C(=O)c1ccc(-c2ccccc2)cc1)C(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C20H21NO5/c1-3-20(18(23)24,19(25)26)21(4-2)17(22)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMFMUQWYGRVVSQQ-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.13
Rot. Bonds7

About 2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid

2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid (PubChem CID 118292572) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid
PubChem CID118292572
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid
SMILESCCN(C(=O)c1ccc(-c2ccccc2)cc1)C(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C20H21NO5/c1-3-20(18(23)24,19(25)26)21(4-2)17(22)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMFMUQWYGRVVSQQ-UHFFFAOYSA-N
XLogP3.13
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[(2R)-butan-2-yl]-4-phenylbenzamide
CID 2169877
ethane;4-phenylbenzoic acid;propane
CID 156791718
2-(dimethylamino)-2-methyl-1-(4-phenylphenyl)butan-1-one
CID 79057003
[4-(diethylamino)phenyl]-phenylmethanone;phenyl-(4-phenylphenyl)methanone
CID 175454528
CID 174412487
CID 174412487
phenyl-(4-phenylphenyl)methanone
CID 155775877
ethyl 2-[methyl-(4-phenylbenzoyl)amino]acetate
CID 54785078
N-butyl-4-phenylbenzamide
CID 3637649
2-(aminomethyl)-2-methyl-1-(4-phenylphenyl)butan-1-one
CID 116610814
2-(4-phenylphenyl)-2-sulfanylbutanoic acid
CID 87170699
2-hydroxy-2-(4-phenylphenyl)butanoic acid;hydrate
CID 117062352
sodium;hydride;4-phenylbenzoic acid
CID 173392993

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid?
The IUPAC name of 2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid (CID 118292572) is 2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid.
What is the SMILES notation for 2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid?
The canonical SMILES for 2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid is CCN(C(=O)c1ccc(-c2ccccc2)cc1)C(CC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid?
The InChIKey is MFMUQWYGRVVSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-3-20(18(23)24,19(25)26)21(4-2)17(22)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid?
2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid has a molecular weight of 355.39 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[ethyl-(4-phenylbenzoyl)amino]propanedioic acid is sourced from PubChem (CID 118292572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).