2-amino-3-sulfopropanoic acid;butanedioic acid

C7H13NO9S — CID 174432635

IUPAC2-amino-3-sulfopropanoic acid;butanedioic acid
SMILESNC(CS(=O)(=O)O)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H7NO5S/c5-3(6)1-2-4(7)8;4-2(3(5)6)1-10(7,8)9/h1-2H2,(H,5,6)(H,7,8);2H,1,4H2,(H,5,6)(H,7,8,9)
InChIKeyPKVXHIQLMSMVQU-UHFFFAOYSA-N
MW287.25 g/mol
LogP-1.78
Rot. Bonds6

About 2-amino-3-sulfopropanoic acid;butanedioic acid

2-amino-3-sulfopropanoic acid;butanedioic acid (PubChem CID 174432635) has the molecular formula C7H13NO9S and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-amino-3-sulfopropanoic acid;butanedioic acid.

Molecular Properties

Compound Name2-amino-3-sulfopropanoic acid;butanedioic acid
PubChem CID174432635
Molecular FormulaC7H13NO9S
Molecular Weight287.25 g/mol
Exact Mass287.03
IUPAC Name2-amino-3-sulfopropanoic acid;butanedioic acid
SMILESNC(CS(=O)(=O)O)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H7NO5S/c5-3(6)1-2-4(7)8;4-2(3(5)6)1-10(7,8)9/h1-2H2,(H,5,6)(H,7,8);2H,1,4H2,(H,5,6)(H,7,8,9)
InChIKeyPKVXHIQLMSMVQU-UHFFFAOYSA-N
XLogP-1.78
TPSA192.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride
CID 173179874
2-aminopentanedioic acid;methanesulfonic acid
CID 87765060
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
2-amino-3-(carboxymethylsulfonyl)propanoic acid
CID 4309092
2-aminobutanedioic acid;ethanesulfonic acid
CID 175456066
2-aminopentanedioic acid
CID 611
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-amino-3-methylsulfonylpropanoic acid;hydrochloride
CID 138111044
disodium;(2S)-2-aminopentanedioic acid;sulfate
CID 157119463
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfopropanoic acid;butanedioic acid?
The IUPAC name of 2-amino-3-sulfopropanoic acid;butanedioic acid (CID 174432635) is 2-amino-3-sulfopropanoic acid;butanedioic acid.
What is the SMILES notation for 2-amino-3-sulfopropanoic acid;butanedioic acid?
The canonical SMILES for 2-amino-3-sulfopropanoic acid;butanedioic acid is NC(CS(=O)(=O)O)C(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of 2-amino-3-sulfopropanoic acid;butanedioic acid?
The InChIKey is PKVXHIQLMSMVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C3H7NO5S/c5-3(6)1-2-4(7)8;4-2(3(5)6)1-10(7,8)9/h1-2H2,(H,5,6)(H,7,8);2H,1,4H2,(H,5,6)(H,7,8,9).
What are the key properties of 2-amino-3-sulfopropanoic acid;butanedioic acid?
2-amino-3-sulfopropanoic acid;butanedioic acid has a molecular weight of 287.25 g/mol, XLogP of -1.78, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfopropanoic acid;butanedioic acid is sourced from PubChem (CID 174432635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).