4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid

C16H24N2O4 — CID 122016856

IUPAC4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
SMILESCC(C)(O)C(C)(C)CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O4/c1-15(2,16(3,4)22)10-18-14(21)17-9-11-5-7-12(8-6-11)13(19)20/h5-8,22H,9-10H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyZXPMCSKSGXRCJW-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.98
Rot. Bonds6

About 4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid

4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid (PubChem CID 122016856) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
PubChem CID122016856
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
SMILESCC(C)(O)C(C)(C)CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O4/c1-15(2,16(3,4)22)10-18-14(21)17-9-11-5-7-12(8-6-11)13(19)20/h5-8,22H,9-10H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyZXPMCSKSGXRCJW-UHFFFAOYSA-N
XLogP1.98
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021167
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173045
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
CID 61186344
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid (CID 122016856) is 4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid is CC(C)(O)C(C)(C)CNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is ZXPMCSKSGXRCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-15(2,16(3,4)22)10-18-14(21)17-9-11-5-7-12(8-6-11)13(19)20/h5-8,22H,9-10H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid?
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.98, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122016856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).