2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid

C13H20N2O5S — CID 79592409

IUPAC2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid
SMILESCC(C)OCCS(=O)(=O)N(CC(=O)O)c1ccccc1N
InChIInChI=1S/C13H20N2O5S/c1-10(2)20-7-8-21(18,19)15(9-13(16)17)12-6-4-3-5-11(12)14/h3-6,10H,7-9,14H2,1-2H3,(H,16,17)
InChIKeyMNAQADRZVYYXNP-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.91
Rot. Bonds8

About 2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid

2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid (PubChem CID 79592409) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid
PubChem CID79592409
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid
SMILESCC(C)OCCS(=O)(=O)N(CC(=O)O)c1ccccc1N
InChIInChI=1S/C13H20N2O5S/c1-10(2)20-7-8-21(18,19)15(9-13(16)17)12-6-4-3-5-11(12)14/h3-6,10H,7-9,14H2,1-2H3,(H,16,17)
InChIKeyMNAQADRZVYYXNP-UHFFFAOYSA-N
XLogP0.91
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid?
The IUPAC name of 2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid (CID 79592409) is 2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid?
The canonical SMILES for 2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid is CC(C)OCCS(=O)(=O)N(CC(=O)O)c1ccccc1N.
What is the InChIKey of 2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid?
The InChIKey is MNAQADRZVYYXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-10(2)20-7-8-21(18,19)15(9-13(16)17)12-6-4-3-5-11(12)14/h3-6,10H,7-9,14H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid?
2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid has a molecular weight of 316.38 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-N-(2-propan-2-yloxyethylsulfonyl)anilino]acetic acid is sourced from PubChem (CID 79592409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).