2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid

C13H17NO3 — CID 55234413

IUPAC2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid
SMILESCC(C)C(C(=O)O)(c1ccccc1)N(C)C=O
InChIInChI=1S/C13H17NO3/c1-10(2)13(12(16)17,14(3)9-15)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,17)
InChIKeyCDQLJCQWMKAPIQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.71
Rot. Bonds5

About 2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid

2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid (PubChem CID 55234413) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid
PubChem CID55234413
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid
SMILESCC(C)C(C(=O)O)(c1ccccc1)N(C)C=O
InChIInChI=1S/C13H17NO3/c1-10(2)13(12(16)17,14(3)9-15)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,17)
InChIKeyCDQLJCQWMKAPIQ-UHFFFAOYSA-N
XLogP1.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)-3-methyl-2-phenylbutanoic acid
CID 61340321
2-[acetyl(propan-2-yl)amino]-3-methyl-2-phenylbutanoic acid
CID 63704049
lithium;sodium;hydride;2-phenyl-2-propan-2-ylpropanedioic acid
CID 174968652
2-[formyl(methyl)amino]-2-(3-hydroxyphenyl)propanoic acid
CID 63689636
2-hydroxy-3-methyl-2-phenylbutanal
CID 12859212
2-(4-tert-butylphenyl)-2-[formyl(methyl)amino]propanoic acid
CID 55231810
2-(dimethylamino)-2,2-diphenylacetic acid
CID 175762255
potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate
CID 139411731
2-chloro-3-methyl-2-phenylbutanoic acid;hydrochloride
CID 140979566
2-(dimethylamino)-4-methyl-2-phenylpentanoic acid
CID 43803067
(2S)-2-(dimethylamino)-2-phenylpropanoic acid
CID 51374247
2-(dimethylamino)-2-phenylpropanoic acid
CID 3613790

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid?
The IUPAC name of 2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid (CID 55234413) is 2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid.
What is the SMILES notation for 2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid?
The canonical SMILES for 2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid is CC(C)C(C(=O)O)(c1ccccc1)N(C)C=O.
What is the InChIKey of 2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid?
The InChIKey is CDQLJCQWMKAPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(2)13(12(16)17,14(3)9-15)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,17).
What are the key properties of 2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid?
2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(methyl)amino]-3-methyl-2-phenylbutanoic acid is sourced from PubChem (CID 55234413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).