3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid

C15H20N2O3S — CID 107274181

IUPAC3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCC1CN(C(=O)Nc2ccccc2CCC(=O)O)CCS1
InChIInChI=1S/C15H20N2O3S/c1-11-10-17(8-9-21-11)15(20)16-13-5-3-2-4-12(13)6-7-14(18)19/h2-5,11H,6-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyBZRUMBJHHWIQSX-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.67
Rot. Bonds4

About 3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid

3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 107274181) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID107274181
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCC1CN(C(=O)Nc2ccccc2CCC(=O)O)CCS1
InChIInChI=1S/C15H20N2O3S/c1-11-10-17(8-9-21-11)15(20)16-13-5-3-2-4-12(13)6-7-14(18)19/h2-5,11H,6-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyBZRUMBJHHWIQSX-UHFFFAOYSA-N
XLogP2.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)phenyl]propanoic acid
CID 107274194
3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid
CID 107274027
3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid
CID 107274049
4-methyl-1-[(2-propylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63721642
2-[2-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
CID 62536138
4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid
CID 122027990
(3S)-3-[(2S)-2-methylthiomorpholine-4-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 95145547
3-[2-[(2-methylcyclopentyl)carbamoylamino]phenyl]propanoic acid
CID 107274081
3-[2-(cyclobutylcarbamoylamino)phenyl]propanoic acid
CID 107272559
1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318533
(3S)-1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512559
3-[2-(oxane-4-carbonylamino)phenyl]propanoic acid
CID 107272409

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid (CID 107274181) is 3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid is CC1CN(C(=O)Nc2ccccc2CCC(=O)O)CCS1.
What is the InChIKey of 3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is BZRUMBJHHWIQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11-10-17(8-9-21-11)15(20)16-13-5-3-2-4-12(13)6-7-14(18)19/h2-5,11H,6-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid?
3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 107274181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).