4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid

C19H28N2O4 — CID 122009360

IUPAC4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
SMILESCCC(CC)C1CC(NC(=O)NCc2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C19H28N2O4/c1-3-14(4-2)17-11-16(9-10-25-17)21-19(24)20-12-13-5-7-15(8-6-13)18(22)23/h5-8,14,16-17H,3-4,9-12H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeySHSTUGMLJXVNTM-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.17
Rot. Bonds7

About 4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid

4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid (PubChem CID 122009360) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
PubChem CID122009360
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
SMILESCCC(CC)C1CC(NC(=O)NCc2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C19H28N2O4/c1-3-14(4-2)17-11-16(9-10-25-17)21-19(24)20-12-13-5-7-15(8-6-13)18(22)23/h5-8,14,16-17H,3-4,9-12H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeySHSTUGMLJXVNTM-UHFFFAOYSA-N
XLogP3.17
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122010133
4-[[(2-propan-2-yloxan-4-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122016468
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-pentan-3-yloxan-4-yl)urea
CID 75499262
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420
N-[(2R,4S)-2-pentan-3-yloxan-4-yl]pyridine-4-carboxamide
CID 99781873
N-(2-pentan-3-yloxan-4-yl)bicyclo[1.1.0]butane-1-carboxamide
CID 167891122
1-(2,5-difluorophenyl)-3-[(2S,4R)-2-pentan-3-yloxan-4-yl]urea
CID 97260481
1-(2,5-difluorophenyl)-3-[(2S,4S)-2-pentan-3-yloxan-4-yl]urea
CID 97260483
1-(2,5-difluorophenyl)-3-[(2R,4R)-2-pentan-3-yloxan-4-yl]urea
CID 97260482
4-[[[(2S,4R)-2-propan-2-yloxan-4-yl]methylamino]methyl]benzoic acid
CID 99779410
4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
CID 122015845
4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
CID 122016114

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid (CID 122009360) is 4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid is CCC(CC)C1CC(NC(=O)NCc2ccc(C(=O)O)cc2)CCO1.
What is the InChIKey of 4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid?
The InChIKey is SHSTUGMLJXVNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-3-14(4-2)17-11-16(9-10-25-17)21-19(24)20-12-13-5-7-15(8-6-13)18(22)23/h5-8,14,16-17H,3-4,9-12H2,1-2H3,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid?
4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122009360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).