2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid

C15H21NO3 — CID 60828869

IUPAC2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H21NO3/c1-5-12(4)16(9-14(17)18)15(19)13-7-10(2)6-11(3)8-13/h6-8,12H,5,9H2,1-4H3,(H,17,18)
InChIKeyXBINOKKCCMZKSG-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.63
Rot. Bonds5

About 2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid

2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid (PubChem CID 60828869) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
PubChem CID60828869
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H21NO3/c1-5-12(4)16(9-14(17)18)15(19)13-7-10(2)6-11(3)8-13/h6-8,12H,5,9H2,1-4H3,(H,17,18)
InChIKeyXBINOKKCCMZKSG-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898
2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 119955341
2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 112700735
2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid
CID 60829723
2-[butan-2-yl-(6-methylpyridine-3-carbonyl)amino]acetic acid
CID 60830074
2-[butan-2-yl-(5-fluoropyridine-3-carbonyl)amino]acetic acid
CID 115755678
2-[butan-2-yl-(3-methoxybenzoyl)amino]acetic acid
CID 54925820
2-[butan-2-yl-[3-(methanesulfonamido)-4-methylbenzoyl]amino]acetic acid
CID 119955065
2-[butan-2-yl-(5-methyl-4-propylthiophene-2-carbonyl)amino]acetic acid
CID 60827755
2-[butan-2-yl-(4-propan-2-ylsulfonylbenzoyl)amino]acetic acid
CID 119954717
2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
CID 60829055
2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid
CID 119954487

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid (CID 60828869) is 2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cc(C)cc(C)c1.
What is the InChIKey of 2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid?
The InChIKey is XBINOKKCCMZKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-12(4)16(9-14(17)18)15(19)13-7-10(2)6-11(3)8-13/h6-8,12H,5,9H2,1-4H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid?
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid has a molecular weight of 263.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid is sourced from PubChem (CID 60828869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).