2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid

C15H21NO3 — CID 98017340

IUPAC2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid
SMILESCc1ccc(C)c(CCCC(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-11-7-8-12(2)13(9-11)5-4-6-14(17)16(3)10-15(18)19/h7-9H,4-6,10H2,1-3H3,(H,18,19)
InChIKeyIANISXRQXDXPHV-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.17
Rot. Bonds6

About 2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid

2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid (PubChem CID 98017340) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid
PubChem CID98017340
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid
SMILESCc1ccc(C)c(CCCC(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-11-7-8-12(2)13(9-11)5-4-6-14(17)16(3)10-15(18)19/h7-9H,4-6,10H2,1-3H3,(H,18,19)
InChIKeyIANISXRQXDXPHV-UHFFFAOYSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]acetic acid
CID 62538496
2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid
CID 119172218
4-(2,5-dimethylphenyl)-N',N'-dimethylbutanehydrazide
CID 116847676
N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide
CID 115168067
6-(2,5-dimethylphenyl)hexan-3-one
CID 64522526
2-[(2,5-dimethylbenzoyl)-methylamino]acetic acid
CID 18071913
cesium 4-(2,5-dimethylphenyl)butanoate
CID 140689556
2-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]acetic acid
CID 43356257
2-[methyl-[5-oxo-5-(2,4,6-trimethylphenyl)pentanoyl]amino]acetic acid
CID 119346315
2-[methyl-[4-(2-methyl-4-pyridinyl)butanoyl]amino]acetic acid
CID 20689264
dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid
CID 174848478
2-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylacetamide
CID 82127686

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid (CID 98017340) is 2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid is Cc1ccc(C)c(CCCC(=O)N(C)CC(=O)O)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid?
The InChIKey is IANISXRQXDXPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-7-8-12(2)13(9-11)5-4-6-14(17)16(3)10-15(18)19/h7-9H,4-6,10H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid?
2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid has a molecular weight of 263.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid is sourced from PubChem (CID 98017340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).