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

C16H24N2O4 — CID 122021168

IUPAC4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
SMILESCCC(C)C(C)(O)CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O4/c1-4-11(2)16(3,22)10-18-15(21)17-9-12-5-7-13(8-6-12)14(19)20/h5-8,11,22H,4,9-10H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyLEORBCUCZDEVCD-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.98
Rot. Bonds7

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

4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid (PubChem CID 122021168) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
PubChem CID122021168
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
SMILESCCC(C)C(C)(O)CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O4/c1-4-11(2)16(3,22)10-18-15(21)17-9-12-5-7-13(8-6-12)14(19)20/h5-8,11,22H,4,9-10H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyLEORBCUCZDEVCD-UHFFFAOYSA-N
XLogP1.98
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
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

Analyze 4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021167
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120995
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111121249
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111121213
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120865
4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid
CID 122002061
4-N-(2-hydroxy-2,3-dimethylpentyl)benzene-1,4-dicarboxamide
CID 111463618
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid (CID 122021168) is 4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid is CCC(C)C(C)(O)CNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is LEORBCUCZDEVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-4-11(2)16(3,22)10-18-15(21)17-9-12-5-7-13(8-6-12)14(19)20/h5-8,11,22H,4,9-10H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid?
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122021168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).