2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid

C15H19NO3 — CID 114615278

IUPAC2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid
SMILESC=C(C)CNC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H19NO3/c1-11(2)10-16-13(17)9-15(3,14(18)19)12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3,(H,16,17)(H,18,19)
InChIKeyDVZZNJUQDDARRD-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.11
Rot. Bonds6

About 2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid

2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid (PubChem CID 114615278) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid
PubChem CID114615278
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid
SMILESC=C(C)CNC(=O)CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H19NO3/c1-11(2)10-16-13(17)9-15(3,14(18)19)12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3,(H,16,17)(H,18,19)
InChIKeyDVZZNJUQDDARRD-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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(2S,4R)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamino)-2-methyl-pentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid (CID 114615278) is 2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid is C=C(C)CNC(=O)CC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid?
The InChIKey is DVZZNJUQDDARRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(2)10-16-13(17)9-15(3,14(18)19)12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid?
2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 114615278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).