4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid

C14H18N2O4S — CID 122020349

IUPAC4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC1(O)CCSC1
InChIInChI=1S/C14H18N2O4S/c17-12(18)11-3-1-10(2-4-11)7-15-13(19)16-8-14(20)5-6-21-9-14/h1-4,20H,5-9H2,(H,17,18)(H2,15,16,19)
InChIKeyZMUZVWDUIZJXEH-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.05
Rot. Bonds5

About 4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid

4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122020349) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid
PubChem CID122020349
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC1(O)CCSC1
InChIInChI=1S/C14H18N2O4S/c17-12(18)11-3-1-10(2-4-11)7-15-13(19)16-8-14(20)5-6-21-9-14/h1-4,20H,5-9H2,(H,17,18)(H2,15,16,19)
InChIKeyZMUZVWDUIZJXEH-UHFFFAOYSA-N
XLogP1.05
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614647
1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea
CID 111618538
3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629681
4-ethyl-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484723
4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
CID 122007556
1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 111596948
1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614632
1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 111601490

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid (CID 122020349) is 4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NCC1(O)CCSC1.
What is the InChIKey of 4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is ZMUZVWDUIZJXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-12(18)11-3-1-10(2-4-11)7-15-13(19)16-8-14(20)5-6-21-9-14/h1-4,20H,5-9H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid?
4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122020349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).