2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid

C13H19NO4S — CID 80686838

IUPAC2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C13H19NO4S/c1-3-14(9-13(15)16)19(17,18)10-11(2)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,15,16)
InChIKeyMQWSMAGPWQFNBM-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.53
Rot. Bonds7

About 2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid

2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid (PubChem CID 80686838) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid
PubChem CID80686838
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C13H19NO4S/c1-3-14(9-13(15)16)19(17,18)10-11(2)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,15,16)
InChIKeyMQWSMAGPWQFNBM-UHFFFAOYSA-N
XLogP1.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid (CID 80686838) is 2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid is CCN(CC(=O)O)S(=O)(=O)CC(C)c1ccccc1.
What is the InChIKey of 2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid?
The InChIKey is MQWSMAGPWQFNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-14(9-13(15)16)19(17,18)10-11(2)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid?
2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid has a molecular weight of 285.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-phenylpropylsulfonyl)amino]acetic acid is sourced from PubChem (CID 80686838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).