3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid

C12H17NO4S — CID 171384281

IUPAC3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid
SMILESCS(=O)(=O)CCNC(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H17NO4S/c1-18(16,17)8-7-13-11(9-12(14)15)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)
InChIKeyJUTQNBHFMNYDTI-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.84
Rot. Bonds7

About 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid

3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid (PubChem CID 171384281) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid
PubChem CID171384281
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid
SMILESCS(=O)(=O)CCNC(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H17NO4S/c1-18(16,17)8-7-13-11(9-12(14)15)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)
InChIKeyJUTQNBHFMNYDTI-UHFFFAOYSA-N
XLogP0.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-Methylpropyl)amino]-3-phenylpropanoic acid
CID 4916334
3-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 4269634
3-(Benzylamino)hexanoic acid
CID 13200147
Dimethyl 3,5-diphenylthiomorpholine-2,6-dicarboxylate 1,1-dioxide
CID 2802399
Diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
CID 127037653
Diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
CID 127040758
DL-beta-Phenylalanine, N-methylcarbonylethyl-
CID 171383971
3-(Benzylsulfonylamino)-3-(4-fluorophenyl)propanoic acid
CID 25046648
5-(2-Fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid
CID 19700420
3-(Ethylamino)-3-(4-fluorophenyl)propanoic acid
CID 65234147
3-(2-Fluorophenyl)-3-(propan-2-ylamino)propanoic acid
CID 83643071
3-(4-Fluorophenyl)-3-(propan-2-ylamino)propanoic acid
CID 83643072

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid (CID 171384281) is 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid is CS(=O)(=O)CCNC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid?
The InChIKey is JUTQNBHFMNYDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-18(16,17)8-7-13-11(9-12(14)15)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15).
What are the key properties of 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid?
3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 171384281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).