2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid

C13H17NO4 — CID 154928945

IUPAC2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid
SMILESCNC(CCc1ccccc1)(C(=O)O)C(=O)OC
InChIInChI=1S/C13H17NO4/c1-14-13(11(15)16,12(17)18-2)9-8-10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyZKLGQVSJTQYCSO-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.83
Rot. Bonds6

About 2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid

2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid (PubChem CID 154928945) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid
PubChem CID154928945
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid
SMILESCNC(CCc1ccccc1)(C(=O)O)C(=O)OC
InChIInChI=1S/C13H17NO4/c1-14-13(11(15)16,12(17)18-2)9-8-10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyZKLGQVSJTQYCSO-UHFFFAOYSA-N
XLogP0.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-2-methyl-4-[methyl(2-phenylethyl)amino]butanoate
CID 65485948
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
3-methyl-3-(methylamino)-5-phenylpentanamide
CID 65236751
2-(2-hydroxyethylamino)-2-methyl-4-phenylbutanoic acid
CID 114990394
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate
CID 12034293

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid?
The IUPAC name of 2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid (CID 154928945) is 2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid?
The canonical SMILES for 2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid is CNC(CCc1ccccc1)(C(=O)O)C(=O)OC.
What is the InChIKey of 2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid?
The InChIKey is ZKLGQVSJTQYCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14-13(11(15)16,12(17)18-2)9-8-10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid?
2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 154928945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).