2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid

C17H23NO4 — CID 119954527

IUPAC2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4/c1-4-13(3)18(11-17(21)22)16(20)10-9-15(19)14-7-5-12(2)6-8-14/h5-8,13H,4,9-11H2,1-3H3,(H,21,22)
InChIKeyVMPGQARJHDNYEM-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.67
Rot. Bonds8

About 2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid

2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid (PubChem CID 119954527) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid
PubChem CID119954527
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4/c1-4-13(3)18(11-17(21)22)16(20)10-9-15(19)14-7-5-12(2)6-8-14/h5-8,13H,4,9-11H2,1-3H3,(H,21,22)
InChIKeyVMPGQARJHDNYEM-UHFFFAOYSA-N
XLogP2.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl-[2-(4-methylphenoxy)acetyl]amino]acetic acid
CID 60829574
2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid
CID 120580964
2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 60830660
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-[3-(4-methylphenyl)pentanoyl-propan-2-ylamino]acetic acid
CID 119198808
2-[butan-2-yl-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]amino]acetic acid
CID 119955113
2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898
2-[butan-2-yl-[3-(2-chlorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 60828717
2-[butan-2-yl-[3-(2-methylphenoxy)propanoyl]amino]acetic acid
CID 60828723
2-[4-benzamidobutanoyl(butan-2-yl)amino]acetic acid
CID 119955163
2-[cyclopropyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119202169
2-[butan-2-yl(3-methoxypropanoyl)amino]acetic acid
CID 62591148

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid (CID 119954527) is 2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CCC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid?
The InChIKey is VMPGQARJHDNYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-13(3)18(11-17(21)22)16(20)10-9-15(19)14-7-5-12(2)6-8-14/h5-8,13H,4,9-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid?
2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid has a molecular weight of 305.37 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 119954527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).