4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid

C20H28N2O5 — CID 120541739

IUPAC4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)NCC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C20H28N2O5/c1-19(2,3)15-6-4-14(5-7-15)17(24)21-12-16(23)22-13-20(18(25)26)8-10-27-11-9-20/h4-7H,8-13H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyQKUWUKJTSZEFJI-UHFFFAOYSA-N
MW376.45 g/mol
LogP1.71
Rot. Bonds6

About 4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541739) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120541739
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)NCC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C20H28N2O5/c1-19(2,3)15-6-4-14(5-7-15)17(24)21-12-16(23)22-13-20(18(25)26)8-10-27-11-9-20/h4-7H,8-13H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyQKUWUKJTSZEFJI-UHFFFAOYSA-N
XLogP1.71
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449901
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
CID 120543239
4-[[[4-(1,2,4-triazol-4-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120542872
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440363
4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542368
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542668

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid (CID 120541739) is 4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid is CC(C)(C)c1ccc(C(=O)NCC(=O)NCC2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is QKUWUKJTSZEFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-19(2,3)15-6-4-14(5-7-15)17(24)21-12-16(23)22-13-20(18(25)26)8-10-27-11-9-20/h4-7H,8-13H2,1-3H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).