2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid

C16H21NO6S — CID 119247693

IUPAC2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid
SMILESCS(=O)(=O)C(Cc1ccccc1)C(=O)N1CCOC(CC(=O)O)C1
InChIInChI=1S/C16H21NO6S/c1-24(21,22)14(9-12-5-3-2-4-6-12)16(20)17-7-8-23-13(11-17)10-15(18)19/h2-6,13-14H,7-11H2,1H3,(H,18,19)
InChIKeyZEAFXPFYMPMBNK-UHFFFAOYSA-N
MW355.41 g/mol
LogP0.34
Rot. Bonds6

About 2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid

2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid (PubChem CID 119247693) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid
PubChem CID119247693
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid
SMILESCS(=O)(=O)C(Cc1ccccc1)C(=O)N1CCOC(CC(=O)O)C1
InChIInChI=1S/C16H21NO6S/c1-24(21,22)14(9-12-5-3-2-4-6-12)16(20)17-7-8-23-13(11-17)10-15(18)19/h2-6,13-14H,7-11H2,1H3,(H,18,19)
InChIKeyZEAFXPFYMPMBNK-UHFFFAOYSA-N
XLogP0.34
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
CID 125149577
2-[4-[(2S)-2-aminopropanoyl]morpholin-2-yl]acetic acid
CID 66433437
2-[4-(3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 66422337
2-[(2S)-4-[(2S)-2-(2-fluorophenoxy)butanoyl]morpholin-2-yl]acetic acid
CID 125119092
2-[4-(2-ethylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 119248776
2-[4-[2-(2-methylphenyl)acetyl]morpholin-2-yl]acetic acid
CID 66421746
2-(aminomethyl)-1-[2-(hydroxymethyl)morpholin-4-yl]-3-phenylpropan-1-one
CID 81203805
N-[[(2S)-4-[(2R)-2-amino-3-phenylpropanoyl]morpholin-2-yl]methyl]acetamide
CID 124610150
2-[4-[2-(4-propan-2-ylsulfonylphenyl)acetyl]morpholin-2-yl]acetic acid
CID 120527813
2-[4-(3-phenylprop-2-ynoyl)morpholin-2-yl]acetic acid
CID 66433018
2-(4-phenoxycarbonylmorpholin-2-yl)acetic acid
CID 66435355
2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile
CID 81203125

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid (CID 119247693) is 2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid is CS(=O)(=O)C(Cc1ccccc1)C(=O)N1CCOC(CC(=O)O)C1.
What is the InChIKey of 2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid?
The InChIKey is ZEAFXPFYMPMBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-24(21,22)14(9-12-5-3-2-4-6-12)16(20)17-7-8-23-13(11-17)10-15(18)19/h2-6,13-14H,7-11H2,1H3,(H,18,19).
What are the key properties of 2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid?
2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid has a molecular weight of 355.41 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfonyl-3-phenylpropanoyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 119247693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).