2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid

C21H30N2O4 — CID 120606341

IUPAC2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)C(C)(C)c2ccccc2C)CC1
InChIInChI=1S/C21H30N2O4/c1-15-8-5-6-10-18(15)21(3,4)20(27)22-12-7-9-17(11-13-22)23(16(2)24)14-19(25)26/h5-6,8,10,17H,7,9,11-14H2,1-4H3,(H,25,26)
InChIKeyYBVFQGDEKQOLBA-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.59
Rot. Bonds5

About 2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid

2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid (PubChem CID 120606341) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid
PubChem CID120606341
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)C1CCCN(C(=O)C(C)(C)c2ccccc2C)CC1
InChIInChI=1S/C21H30N2O4/c1-15-8-5-6-10-18(15)21(3,4)20(27)22-12-7-9-17(11-13-22)23(16(2)24)14-19(25)26/h5-6,8,10,17H,7,9,11-14H2,1-4H3,(H,25,26)
InChIKeyYBVFQGDEKQOLBA-UHFFFAOYSA-N
XLogP2.59
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid
CID 120606285
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one
CID 119519268
2-[acetyl-[1-(3,3,3-trifluoropropanoyl)azepan-4-yl]amino]acetic acid
CID 128995305
2-[cyclopentyl-[2-(2-methylphenyl)acetyl]amino]acetic acid
CID 60827106
2-[acetyl-[(4R)-1-[(2S)-2-(3-methylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129468483
2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129333193
2-[acetyl-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 120606347
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
CID 129468615
2-[4-[2-methyl-2-(2-methylphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248442
2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129342522

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid (CID 120606341) is 2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)C1CCCN(C(=O)C(C)(C)c2ccccc2C)CC1.
What is the InChIKey of 2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid?
The InChIKey is YBVFQGDEKQOLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15-8-5-6-10-18(15)21(3,4)20(27)22-12-7-9-17(11-13-22)23(16(2)24)14-19(25)26/h5-6,8,10,17H,7,9,11-14H2,1-4H3,(H,25,26).
What are the key properties of 2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid?
2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid has a molecular weight of 374.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 120606341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).