2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid

C14H18N2O3S — CID 107297593

IUPAC2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)NCC1CCSC1)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c17-13(18)9-16(12-4-2-1-3-5-12)14(19)15-8-11-6-7-20-10-11/h1-5,11H,6-10H2,(H,15,19)(H,17,18)
InChIKeyNLEVOMRUAHLGIM-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.04
Rot. Bonds5

About 2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid

2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid (PubChem CID 107297593) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid
PubChem CID107297593
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)NCC1CCSC1)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c17-13(18)9-16(12-4-2-1-3-5-12)14(19)15-8-11-6-7-20-10-11/h1-5,11H,6-10H2,(H,15,19)(H,17,18)
InChIKeyNLEVOMRUAHLGIM-UHFFFAOYSA-N
XLogP2.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid
CID 107297379
2-[N-(cyclopentylmethylcarbamoyl)-4-methylanilino]acetic acid
CID 61198585
phenyl N-(thiolan-3-ylmethyl)carbamate
CID 107298409
1-ethyl-1-methyl-3-(thiolan-3-ylmethyl)urea
CID 107295561
2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107296385
2-bromo-N-(thiolan-3-ylmethyl)benzamide
CID 107296407
2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid
CID 80584033
(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
CID 107297590
1-methyl-1-[(3R)-2-oxo-1-phenylpiperidin-3-yl]-3-[[(3S)-thiolan-3-yl]methyl]urea
CID 124887163
2-[(2-amino-2-oxoethyl)-(thian-4-ylmethylcarbamoyl)amino]acetic acid
CID 107439301
2-[N-[(4-hydroxycyclohexyl)carbamoyl]anilino]acetic acid
CID 61185084
2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
CID 107297462

Frequently Asked Questions

What is the IUPAC name of 2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid (CID 107297593) is 2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid is O=C(O)CN(C(=O)NCC1CCSC1)c1ccccc1.
What is the InChIKey of 2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid?
The InChIKey is NLEVOMRUAHLGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-13(18)9-16(12-4-2-1-3-5-12)14(19)15-8-11-6-7-20-10-11/h1-5,11H,6-10H2,(H,15,19)(H,17,18).
What are the key properties of 2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid?
2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid has a molecular weight of 294.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(thiolan-3-ylmethylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 107297593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).