3-amino-2-(benzenesulfinyl)propanoic acid

C9H11NO3S — CID 64693814

IUPAC3-amino-2-(benzenesulfinyl)propanoic acid
SMILESNCC(C(=O)O)S(=O)c1ccccc1
InChIInChI=1S/C9H11NO3S/c10-6-8(9(11)12)14(13)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
InChIKeyJWIILXFKFUMFCH-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.21
Rot. Bonds4

About 3-amino-2-(benzenesulfinyl)propanoic acid

3-amino-2-(benzenesulfinyl)propanoic acid (PubChem CID 64693814) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-amino-2-(benzenesulfinyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(benzenesulfinyl)propanoic acid
PubChem CID64693814
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name3-amino-2-(benzenesulfinyl)propanoic acid
SMILESNCC(C(=O)O)S(=O)c1ccccc1
InChIInChI=1S/C9H11NO3S/c10-6-8(9(11)12)14(13)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
InChIKeyJWIILXFKFUMFCH-UHFFFAOYSA-N
XLogP0.21
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(2-chlorophenyl)sulfinylpropanoic acid
CID 64693816
3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid
CID 64693818
3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid
CID 64694034
(2R)-2-(benzenesulfinyl)propanoic acid
CID 100915860
4-amino-2-(4-fluorophenyl)sulfinylbutanoic acid
CID 64696083
2-(benzenesulfinyl)-3-methylbutanoic acid
CID 61304717
2-(4-chlorophenyl)sulfinylbutanoic acid
CID 61304522
3-(benzenesulfinyl)butan-1-amine
CID 81328702
2-(4-tert-butylphenyl)sulfinylbutanoic acid
CID 61302757
2-[(S)-phenylsulfinyl]ethanamine
CID 51410895
(3R)-3-phenyl-3-[(R)-phenylsulfinyl]propanoic acid
CID 95909198
2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid
CID 54883315

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(benzenesulfinyl)propanoic acid?
The IUPAC name of 3-amino-2-(benzenesulfinyl)propanoic acid (CID 64693814) is 3-amino-2-(benzenesulfinyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(benzenesulfinyl)propanoic acid?
The canonical SMILES for 3-amino-2-(benzenesulfinyl)propanoic acid is NCC(C(=O)O)S(=O)c1ccccc1.
What is the InChIKey of 3-amino-2-(benzenesulfinyl)propanoic acid?
The InChIKey is JWIILXFKFUMFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c10-6-8(9(11)12)14(13)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12).
What are the key properties of 3-amino-2-(benzenesulfinyl)propanoic acid?
3-amino-2-(benzenesulfinyl)propanoic acid has a molecular weight of 213.26 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(benzenesulfinyl)propanoic acid is sourced from PubChem (CID 64693814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).