2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid

C14H21NO4S — CID 80686610

IUPAC2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid
SMILESCC(CS(=O)(=O)N(CC(=O)O)C(C)C)c1ccccc1
InChIInChI=1S/C14H21NO4S/c1-11(2)15(9-14(16)17)20(18,19)10-12(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,16,17)
InChIKeyHPAZRMJMQQYMCR-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.91
Rot. Bonds7

About 2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid

2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid (PubChem CID 80686610) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid
PubChem CID80686610
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid
SMILESCC(CS(=O)(=O)N(CC(=O)O)C(C)C)c1ccccc1
InChIInChI=1S/C14H21NO4S/c1-11(2)15(9-14(16)17)20(18,19)10-12(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,16,17)
InChIKeyHPAZRMJMQQYMCR-UHFFFAOYSA-N
XLogP1.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid (CID 80686610) is 2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid is CC(CS(=O)(=O)N(CC(=O)O)C(C)C)c1ccccc1.
What is the InChIKey of 2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid?
The InChIKey is HPAZRMJMQQYMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11(2)15(9-14(16)17)20(18,19)10-12(3)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid?
2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid has a molecular weight of 299.39 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylpropylsulfonyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 80686610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).