2-amino-3-benzylsulfonylpropanoic acid

C10H13NO4S — CID 4142691

IUPAC2-amino-3-benzylsulfonylpropanoic acid
SMILESNC(CS(=O)(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H13NO4S/c11-9(10(12)13)7-16(14,15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKeyKDIYEJQJSZCWGR-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.01
Rot. Bonds5

About 2-amino-3-benzylsulfonylpropanoic acid

2-amino-3-benzylsulfonylpropanoic acid (PubChem CID 4142691) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-amino-3-benzylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-benzylsulfonylpropanoic acid
PubChem CID4142691
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-amino-3-benzylsulfonylpropanoic acid
SMILESNC(CS(=O)(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H13NO4S/c11-9(10(12)13)7-16(14,15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKeyKDIYEJQJSZCWGR-UHFFFAOYSA-N
XLogP0.01
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
CID 10336874
3-benzylsulfonylpropane-1,2-diol
CID 111757505
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
3-benzylsulfonylbutan-2-one
CID 64644087
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
2-benzylsulfonyl-1-cyclopentylethanamine
CID 104753906
CID 70476310
CID 70476310

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzylsulfonylpropanoic acid?
The IUPAC name of 2-amino-3-benzylsulfonylpropanoic acid (CID 4142691) is 2-amino-3-benzylsulfonylpropanoic acid.
What is the SMILES notation for 2-amino-3-benzylsulfonylpropanoic acid?
The canonical SMILES for 2-amino-3-benzylsulfonylpropanoic acid is NC(CS(=O)(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-benzylsulfonylpropanoic acid?
The InChIKey is KDIYEJQJSZCWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c11-9(10(12)13)7-16(14,15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13).
What are the key properties of 2-amino-3-benzylsulfonylpropanoic acid?
2-amino-3-benzylsulfonylpropanoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-benzylsulfonylpropanoic acid is sourced from PubChem (CID 4142691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).