2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid

C18H32N2O4 — CID 120606285

IUPAC2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)C(C)(C)CC(C)C)CC1
InChIInChI=1S/C18H32N2O4/c1-13(2)11-18(4,5)17(24)19-9-6-7-15(8-10-19)20(14(3)21)12-16(22)23/h13,15H,6-12H2,1-5H3,(H,22,23)
InChIKeyUSOPZCARASGRNB-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.37
Rot. Bonds6

About 2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid (PubChem CID 120606285) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid
PubChem CID120606285
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)C(C)(C)CC(C)C)CC1
InChIInChI=1S/C18H32N2O4/c1-13(2)11-18(4,5)17(24)19-9-6-7-15(8-10-19)20(14(3)21)12-16(22)23/h13,15H,6-12H2,1-5H3,(H,22,23)
InChIKeyUSOPZCARASGRNB-UHFFFAOYSA-N
XLogP2.37
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[acetyl-[1-(1-propan-2-ylcyclopropanecarbonyl)azepan-4-yl]amino]acetic acid
CID 120606306
1-(4-hydroxypiperidin-1-yl)-2,2,4-trimethylpentan-1-one
CID 111970406
2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid
CID 120606341
2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid
CID 128995305
2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
CID 129468615
3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid
CID 120689656
2-[acetyl-[(4R)-1-(3-methylsulfanylpropanoyl)azepan-4-yl]amino]acetic acid
CID 129468557
2,2,4-trimethyl-1-[3-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119489879
2,2,4-trimethyl-1-[4-(methylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119544267
N-propan-2-yl-2-[1-(2,2,4-trimethylpentanoyl)piperidin-4-yl]acetamide
CID 170031556
2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129468483
2,2,4-trimethyl-1-[4-(methylaminomethyl)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119544266

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid (CID 120606285) is 2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)C1CCCN(C(=O)C(C)(C)CC(C)C)CC1.
What is the InChIKey of 2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid?
The InChIKey is USOPZCARASGRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-13(2)11-18(4,5)17(24)19-9-6-7-15(8-10-19)20(14(3)21)12-16(22)23/h13,15H,6-12H2,1-5H3,(H,22,23).
What are the key properties of 2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid has a molecular weight of 340.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 120606285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).