2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid

C15H21NO5S — CID 119209215

IUPAC2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C15H21NO5S/c1-12(15(18)19)16(2)14(17)11-22(20,21)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,18,19)
InChIKeyNSGJTNDQCHOSKH-UHFFFAOYSA-N
MW327.40 g/mol
LogP0.97
Rot. Bonds8

About 2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid

2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid (PubChem CID 119209215) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid
PubChem CID119209215
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C15H21NO5S/c1-12(15(18)19)16(2)14(17)11-22(20,21)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,18,19)
InChIKeyNSGJTNDQCHOSKH-UHFFFAOYSA-N
XLogP0.97
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide
CID 60612812
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(3-phenylpropylsulfonyl)acetamide
CID 55687936
2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid
CID 62627813
2-[methyl-[2-(2-phenylethylsulfanyl)acetyl]amino]propanoic acid
CID 62626571
N-(3-cyanophenyl)-2-(3-phenylpropylsulfonyl)-N-propan-2-ylacetamide
CID 60615525
N-methyl-4-phenyl-N-propan-2-ylbutanamide
CID 78884220
N-(2-chlorophenyl)-2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]acetamide
CID 46451766
N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(3-phenylpropylsulfonyl)acetamide
CID 55690455
3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide
CID 55687715
2-(3-phenylpropylsulfonyl)-N-(4-propan-2-ylphenyl)acetamide
CID 39716958
2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
CID 111435451

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid (CID 119209215) is 2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)CS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid?
The InChIKey is NSGJTNDQCHOSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-12(15(18)19)16(2)14(17)11-22(20,21)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid?
2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid has a molecular weight of 327.40 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119209215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).