3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid

C15H21NO3 — CID 110834679

IUPAC3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid
SMILESCc1ccc(CC(=O)N(C)C(C)(C)CC(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-11-5-7-12(8-6-11)9-13(17)16(4)15(2,3)10-14(18)19/h5-8H,9-10H2,1-4H3,(H,18,19)
InChIKeyMPYVPSKKMBMIQS-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.25
Rot. Bonds5

About 3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid

3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid (PubChem CID 110834679) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid
PubChem CID110834679
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid
SMILESCc1ccc(CC(=O)N(C)C(C)(C)CC(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-11-5-7-12(8-6-11)9-13(17)16(4)15(2,3)10-14(18)19/h5-8H,9-10H2,1-4H3,(H,18,19)
InChIKeyMPYVPSKKMBMIQS-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[methyl-[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 55123970
N,N-dimethyl-2-(4-methylphenyl)acetamide
CID 4048798
3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid
CID 110836058
2-(4-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylacetamide
CID 113476089
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
2-[[2-(4-methylphenyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257969
3-hydroxy-3-methyl-4-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 66000943
2-(4-cyanophenyl)-N-methyl-N-(2-methylbutan-2-yl)acetamide
CID 63957387
2-methyl-2-[methyl-(2-phenylacetyl)amino]propanoic acid
CID 62818448
3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one
CID 103446225
3-methyl-3-(4-methylphenyl)pentanedioic acid
CID 13396095

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid (CID 110834679) is 3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid is Cc1ccc(CC(=O)N(C)C(C)(C)CC(=O)O)cc1.
What is the InChIKey of 3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid?
The InChIKey is MPYVPSKKMBMIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-5-7-12(8-6-11)9-13(17)16(4)15(2,3)10-14(18)19/h5-8H,9-10H2,1-4H3,(H,18,19).
What are the key properties of 3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid?
3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[methyl-[2-(4-methylphenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 110834679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).