2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid

C15H20N2O3S — CID 81311171

IUPAC2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNC(=O)NCC1CCCS1
InChIInChI=1S/C15H20N2O3S/c18-14(19)8-11-4-1-2-5-12(11)9-16-15(20)17-10-13-6-3-7-21-13/h1-2,4-5,13H,3,6-10H2,(H,18,19)(H2,16,17,20)
InChIKeyKUIGELUHWNIEFZ-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.01
Rot. Bonds6

About 2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid

2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid (PubChem CID 81311171) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
PubChem CID81311171
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNC(=O)NCC1CCCS1
InChIInChI=1S/C15H20N2O3S/c18-14(19)8-11-4-1-2-5-12(11)9-16-15(20)17-10-13-6-3-7-21-13/h1-2,4-5,13H,3,6-10H2,(H,18,19)(H2,16,17,20)
InChIKeyKUIGELUHWNIEFZ-UHFFFAOYSA-N
XLogP2.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-2-(thiolan-2-ylmethylcarbamoylamino)propanoic acid
CID 80584267
3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide
CID 107032830
2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid
CID 83113961
4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid
CID 80584030
2-[1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81166798
2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325398
3-(2-aminophenyl)-N-(thiolan-2-ylmethyl)propanamide;hydrochloride
CID 120610919
2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103257966
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
3-methyl-3-(thiolan-2-ylmethylcarbamoylamino)butanoic acid
CID 80586461
4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
CID 80586496
2-hydrazinyl-N-(thiolan-2-ylmethyl)benzamide
CID 80586168

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid (CID 81311171) is 2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNC(=O)NCC1CCCS1.
What is the InChIKey of 2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid?
The InChIKey is KUIGELUHWNIEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(19)8-11-4-1-2-5-12(11)9-16-15(20)17-10-13-6-3-7-21-13/h1-2,4-5,13H,3,6-10H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid?
2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid has a molecular weight of 308.40 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(thiolan-2-ylmethylcarbamoylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81311171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).