2-amino-3,3-disulfopropanoic acid

C3H7NO8S2 — CID 175428121

IUPAC2-amino-3,3-disulfopropanoic acid
SMILESNC(C(=O)O)C(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C3H7NO8S2/c4-1(2(5)6)3(13(7,8)9)14(10,11)12/h1,3H,4H2,(H,5,6)(H,7,8,9)(H,10,11,12)
InChIKeyHOUFVUDPPBVRSF-UHFFFAOYSA-N
MW249.22 g/mol
LogP-2.50
Rot. Bonds4

About 2-amino-3,3-disulfopropanoic acid

2-amino-3,3-disulfopropanoic acid (PubChem CID 175428121) has the molecular formula C3H7NO8S2 and a molecular weight of 249.22 g/mol. Its IUPAC name is 2-amino-3,3-disulfopropanoic acid.

Molecular Properties

Compound Name2-amino-3,3-disulfopropanoic acid
PubChem CID175428121
Molecular FormulaC3H7NO8S2
Molecular Weight249.22 g/mol
Exact Mass248.96
IUPAC Name2-amino-3,3-disulfopropanoic acid
SMILESNC(C(=O)O)C(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C3H7NO8S2/c4-1(2(5)6)3(13(7,8)9)14(10,11)12/h1,3H,4H2,(H,5,6)(H,7,8,9)(H,10,11,12)
InChIKeyHOUFVUDPPBVRSF-UHFFFAOYSA-N
XLogP-2.50
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 5-2.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-amino-3-methyl-4-sulfopentanoic acid
CID 152509523
(2S)-2-aminopropanoic acid;sulfuric acid
CID 56932726
silver 2-amino-3-methylbutanoic acid
CID 19021116
2-amino-3-methylpentanoic acid;sulfuric acid
CID 87083473
(2R)-2-amino-3-bromo-3-chloropropanoic acid
CID 141078930
magnesium;2-amino-3-methylbutanoic acid;sulfate
CID 87981474
2,6-diamino-5-sulfohexanoic acid
CID 174656340
tris(2,3-disulfobutanedioic acid);zinc
CID 155678413
azane;2,3-disulfobutanedioic acid
CID 88831180
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
(2S)-2-amino-3-methylbutanoic acid;benzene;sulfuryl dichloride
CID 158924541
(2S,3R)-2-amino-4-bromo-3-hydroxybutanoic acid
CID 130737323

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-disulfopropanoic acid?
The IUPAC name of 2-amino-3,3-disulfopropanoic acid (CID 175428121) is 2-amino-3,3-disulfopropanoic acid.
What is the SMILES notation for 2-amino-3,3-disulfopropanoic acid?
The canonical SMILES for 2-amino-3,3-disulfopropanoic acid is NC(C(=O)O)C(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-amino-3,3-disulfopropanoic acid?
The InChIKey is HOUFVUDPPBVRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO8S2/c4-1(2(5)6)3(13(7,8)9)14(10,11)12/h1,3H,4H2,(H,5,6)(H,7,8,9)(H,10,11,12).
What are the key properties of 2-amino-3,3-disulfopropanoic acid?
2-amino-3,3-disulfopropanoic acid has a molecular weight of 249.22 g/mol, XLogP of -2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-disulfopropanoic acid is sourced from PubChem (CID 175428121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).