2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid

C16H23NO6S — CID 119198017

IUPAC2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H23NO6S/c1-12(2)17(11-16(19)20)15(18)5-4-10-23-13-6-8-14(9-7-13)24(3,21)22/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyFZOYZQCVTRAIGC-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.57
Rot. Bonds9

About 2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid

2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid (PubChem CID 119198017) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
PubChem CID119198017
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H23NO6S/c1-12(2)17(11-16(19)20)15(18)5-4-10-23-13-6-8-14(9-7-13)24(3,21)22/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,20)
InChIKeyFZOYZQCVTRAIGC-UHFFFAOYSA-N
XLogP1.57
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide
CID 94815849
2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid
CID 119134958
2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid
CID 122111798
2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
CID 119358763
2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]-propan-2-ylamino]acetic acid
CID 120580964
2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 60832572
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959
2-[3-(4-ethoxyphenyl)propanoyl-propan-2-ylamino]acetic acid
CID 119198001
N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 94813249
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
2-[4-ethoxybutanoyl(propan-2-yl)amino]acetic acid
CID 78980705

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid (CID 119198017) is 2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)CCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid?
The InChIKey is FZOYZQCVTRAIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-12(2)17(11-16(19)20)15(18)5-4-10-23-13-6-8-14(9-7-13)24(3,21)22/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid?
2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid has a molecular weight of 357.43 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119198017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).