2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid

C13H17NO3 — CID 82476146

IUPAC2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid
SMILESCc1ccc(C(=O)C(C)N(C)CC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-9-4-6-11(7-5-9)13(17)10(2)14(3)8-12(15)16/h4-7,10H,8H2,1-3H3,(H,15,16)
InChIKeyVSHUVDJQZIOOES-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.58
Rot. Bonds5

About 2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid

2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 82476146) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid
PubChem CID82476146
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid
SMILESCc1ccc(C(=O)C(C)N(C)CC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-9-4-6-11(7-5-9)13(17)10(2)14(3)8-12(15)16/h4-7,10H,8H2,1-3H3,(H,15,16)
InChIKeyVSHUVDJQZIOOES-UHFFFAOYSA-N
XLogP1.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-methoxyethyl(methyl)amino]-1-(4-methylphenyl)propan-1-one
CID 61427109
2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
CID 82256759
2-[1-hydroxypropan-2-yl(methyl)amino]-1-(4-methylphenyl)propan-1-one
CID 104552670
2-[methyl(pentan-3-yl)amino]-1-(4-methylphenyl)propan-1-one
CID 43796890
2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
CID 112513433
2-[(1-hydroxycyclopentyl)methyl-methylamino]-1-(4-methylphenyl)propan-1-one
CID 114950447
1-(4-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]propan-1-one
CID 63207733
2-[ethyl(methyl)amino]-1-phenylpropan-1-one
CID 43794825
2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 60830660
2-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 62052939
2-[ethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 43794816
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-(4-methylphenyl)propan-1-one
CID 62035251

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid (CID 82476146) is 2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid is Cc1ccc(C(=O)C(C)N(C)CC(=O)O)cc1.
What is the InChIKey of 2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is VSHUVDJQZIOOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-4-6-11(7-5-9)13(17)10(2)14(3)8-12(15)16/h4-7,10H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid?
2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 82476146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).