2-amino-3-sulfonylpropanoic acid

C3H5NO4S — CID 22381085

IUPAC2-amino-3-sulfonylpropanoic acid
SMILESNC(C=S(=O)=O)C(=O)O
InChIInChI=1S/C3H5NO4S/c4-2(3(5)6)1-9(7)8/h1-2H,4H2,(H,5,6)
InChIKeyBCQLLHXBMGKWSF-UHFFFAOYSA-N
MW151.14 g/mol
LogP-1.92
Rot. Bonds2

About 2-amino-3-sulfonylpropanoic acid

2-amino-3-sulfonylpropanoic acid (PubChem CID 22381085) has the molecular formula C3H5NO4S and a molecular weight of 151.14 g/mol. Its IUPAC name is 2-amino-3-sulfonylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-sulfonylpropanoic acid
PubChem CID22381085
Molecular FormulaC3H5NO4S
Molecular Weight151.14 g/mol
Exact Mass150.99
IUPAC Name2-amino-3-sulfonylpropanoic acid
SMILESNC(C=S(=O)=O)C(=O)O
InChIInChI=1S/C3H5NO4S/c4-2(3(5)6)1-9(7)8/h1-2H,4H2,(H,5,6)
InChIKeyBCQLLHXBMGKWSF-UHFFFAOYSA-N
XLogP-1.92
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,7-diaminooct-4-enedioic acid
CID 90205978
(2R)-2-amino-3-sulfinylpropanoic acid
CID 162721161
(E)-2-amino-4-chlorobut-3-enoic acid
CID 130003035
(E)-2-amino-4-methyl-5-phosphanylpent-3-enoic acid
CID 88508917
(2S,3Z)-2-aminohexa-3,5-dienoic acid
CID 11018881
(Z,2S)-2-amino-5-iodopent-4-enoic acid
CID 92531833
2-amino-4-ethylsulfonylbut-3-enoic acid
CID 90872903
(E,2S)-2-amino-6,6-dimethylhept-4-enoic acid
CID 58150151
(E,2R)-2-amino-5-phosphonopent-3-enoic acid
CID 14061809
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
(E,2S)-2-aminooct-3-enoic acid
CID 134212552

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfonylpropanoic acid?
The IUPAC name of 2-amino-3-sulfonylpropanoic acid (CID 22381085) is 2-amino-3-sulfonylpropanoic acid.
What is the SMILES notation for 2-amino-3-sulfonylpropanoic acid?
The canonical SMILES for 2-amino-3-sulfonylpropanoic acid is NC(C=S(=O)=O)C(=O)O.
What is the InChIKey of 2-amino-3-sulfonylpropanoic acid?
The InChIKey is BCQLLHXBMGKWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO4S/c4-2(3(5)6)1-9(7)8/h1-2H,4H2,(H,5,6).
What are the key properties of 2-amino-3-sulfonylpropanoic acid?
2-amino-3-sulfonylpropanoic acid has a molecular weight of 151.14 g/mol, XLogP of -1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfonylpropanoic acid is sourced from PubChem (CID 22381085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).