3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid

C17H24N2O4 — CID 167938791

IUPAC3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)c1ccc(N2CCCCCC2)cc1)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-17(23,16(21)22)12-18-15(20)13-6-8-14(9-7-13)19-10-4-2-3-5-11-19/h6-9,23H,2-5,10-12H2,1H3,(H,18,20)(H,21,22)
InChIKeyVQXZZJJCEYNXDW-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.63
Rot. Bonds5

About 3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid

3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 167938791) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID167938791
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)c1ccc(N2CCCCCC2)cc1)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-17(23,16(21)22)12-18-15(20)13-6-8-14(9-7-13)19-10-4-2-3-5-11-19/h6-9,23H,2-5,10-12H2,1H3,(H,18,20)(H,21,22)
InChIKeyVQXZZJJCEYNXDW-UHFFFAOYSA-N
XLogP1.63
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide
CID 110617789
2-hydroxy-2-methyl-3-[[4-(tetrazol-1-yl)benzoyl]amino]propanoic acid
CID 66172388
N-[2-(3-fluorophenyl)-2-methylpropyl]-4-piperidin-1-ylbenzamide
CID 46951950
N-(2,2-dimethylpropyl)-4-morpholin-4-ylbenzamide
CID 110474046
3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174171
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
2-hydroxy-2-methyl-3-(4-morpholin-4-ylanilino)propanoic acid
CID 104644459
4-pyrrolidin-1-ylbenzohydrazide;hydrochloride
CID 163230065
N-[(1-hydroxycyclohexyl)methyl]-4-piperidin-1-ylbenzamide
CID 111560567
N-[3-(4-piperidin-1-ylphenyl)propyl]benzamide
CID 16890191
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide
CID 16889356
N-[3-[4-(azepan-1-yl)phenyl]propyl]benzamide
CID 16889785

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid (CID 167938791) is 3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)c1ccc(N2CCCCCC2)cc1)C(=O)O.
What is the InChIKey of 3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is VQXZZJJCEYNXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(23,16(21)22)12-18-15(20)13-6-8-14(9-7-13)19-10-4-2-3-5-11-19/h6-9,23H,2-5,10-12H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid?
3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 167938791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).