2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid

C16H23NO3 — CID 62553124

IUPAC2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C16H23NO3/c1-5-13(4)17(10-16(19)20)15(18)9-14-7-6-11(2)12(3)8-14/h6-8,13H,5,9-10H2,1-4H3,(H,19,20)
InChIKeyKGJFJHSDKNTJSB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.56
Rot. Bonds6

About 2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid

2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid (PubChem CID 62553124) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid
PubChem CID62553124
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C16H23NO3/c1-5-13(4)17(10-16(19)20)15(18)9-14-7-6-11(2)12(3)8-14/h6-8,13H,5,9-10H2,1-4H3,(H,19,20)
InChIKeyKGJFJHSDKNTJSB-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid
CID 54925961
2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898
2-[benzyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylbutanamide
CID 132657130
N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 104555801
N-(3-chloropropyl)-2-(3,4-dimethylphenyl)-N-propan-2-ylacetamide
CID 63390601
2-[butan-2-yl-[2-(2-chlorophenyl)acetyl]amino]acetic acid
CID 60828054
2-[[2-(3,4-dichlorophenyl)acetyl]-propan-2-ylamino]acetic acid
CID 60832402
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100546469
2-[butan-2-yl-(2-naphthalen-1-ylacetyl)amino]acetic acid
CID 119955311
(2R)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561703
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100563912
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100563938

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid (CID 62553124) is 2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of 2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid?
The InChIKey is KGJFJHSDKNTJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-13(4)17(10-16(19)20)15(18)9-14-7-6-11(2)12(3)8-14/h6-8,13H,5,9-10H2,1-4H3,(H,19,20).
What are the key properties of 2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid?
2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid has a molecular weight of 277.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid is sourced from PubChem (CID 62553124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).