2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid

C13H16N2O3S — CID 64618401

IUPAC2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid
SMILESCSc1ccc(NC(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C13H16N2O3S/c1-19-11-4-2-10(3-5-11)14-13(18)15-7-9(8-15)6-12(16)17/h2-5,9H,6-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyDDQNAEUISMWTOL-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.35
Rot. Bonds4

About 2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid

2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid (PubChem CID 64618401) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid
PubChem CID64618401
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid
SMILESCSc1ccc(NC(=O)N2CC(CC(=O)O)C2)cc1
InChIInChI=1S/C13H16N2O3S/c1-19-11-4-2-10(3-5-11)14-13(18)15-7-9(8-15)6-12(16)17/h2-5,9H,6-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyDDQNAEUISMWTOL-UHFFFAOYSA-N
XLogP2.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64618602
2-[1-[(4-butylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617432
2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid
CID 64618526
2-[1-[(4-ethylphenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62689955
2-[1-[(2-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64616406
2-[1-[[3-(methylaminomethyl)phenyl]carbamoyl]azetidin-3-yl]acetic acid
CID 64616835
2-[1-(pyrimidin-5-ylcarbamoyl)pyrrolidin-3-yl]acetic acid
CID 107589216
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
2-(cyclopropylmethylamino)-N-(4-methylsulfanylphenyl)acetamide;hydrochloride
CID 119694268
2-[1-[(4-fluoro-2-methoxyphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617654
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617426
2-[1-(2-methylsulfanylacetyl)azetidin-3-yl]acetic acid
CID 64603746

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid (CID 64618401) is 2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid is CSc1ccc(NC(=O)N2CC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid?
The InChIKey is DDQNAEUISMWTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-19-11-4-2-10(3-5-11)14-13(18)15-7-9(8-15)6-12(16)17/h2-5,9H,6-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid?
2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid has a molecular weight of 280.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methylsulfanylphenyl)carbamoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64618401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).