(2S)-2-amino-2-sulfooxypentanedioic acid

C5H9NO8S — CID 11322472

IUPAC(2S)-2-amino-2-sulfooxypentanedioic acid
SMILESN[C@@](CCC(=O)O)(OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H9NO8S/c6-5(4(9)10,2-1-3(7)8)14-15(11,12)13/h1-2,6H2,(H,7,8)(H,9,10)(H,11,12,13)/t5-/m0/s1
InChIKeyMTGMJXIUGQWYGL-YFKPBYRVSA-N
MW243.19 g/mol
LogP-1.59
Rot. Bonds6

About (2S)-2-amino-2-sulfooxypentanedioic acid

(2S)-2-amino-2-sulfooxypentanedioic acid (PubChem CID 11322472) has the molecular formula C5H9NO8S and a molecular weight of 243.19 g/mol. Its IUPAC name is (2S)-2-amino-2-sulfooxypentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-sulfooxypentanedioic acid
PubChem CID11322472
Molecular FormulaC5H9NO8S
Molecular Weight243.19 g/mol
Exact Mass243.00
IUPAC Name(2S)-2-amino-2-sulfooxypentanedioic acid
SMILESN[C@@](CCC(=O)O)(OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H9NO8S/c6-5(4(9)10,2-1-3(7)8)14-15(11,12)13/h1-2,6H2,(H,7,8)(H,9,10)(H,11,12,13)/t5-/m0/s1
InChIKeyMTGMJXIUGQWYGL-YFKPBYRVSA-N
XLogP-1.59
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-4-sulfoheptanedioic acid
CID 174920771
4,4-diaminoheptanedioic acid
CID 158684867
(2R)-2-amino-2-formylpentanedioic acid
CID 90902003
4-amino-4-methylpentanoic acid
CID 158438218
(2R)-2-amino-2-(difluoromethyl)pentanedioic acid
CID 175133847
azane;2,2-diaminoheptanedioic acid
CID 174813114
butanedioic acid;sulfane;sulfuric acid
CID 172824960
3-aminopentan-3-yl hydrogen sulfate
CID 88690327
4,4-dihydroxyheptanedioic acid
CID 87892288
(4R)-4,5-diamino-4-fluoro-5-oxopentanoic acid
CID 87215084
2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid
CID 175054839
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-sulfooxypentanedioic acid?
The IUPAC name of (2S)-2-amino-2-sulfooxypentanedioic acid (CID 11322472) is (2S)-2-amino-2-sulfooxypentanedioic acid.
What is the SMILES notation for (2S)-2-amino-2-sulfooxypentanedioic acid?
The canonical SMILES for (2S)-2-amino-2-sulfooxypentanedioic acid is N[C@@](CCC(=O)O)(OS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-sulfooxypentanedioic acid?
The InChIKey is MTGMJXIUGQWYGL-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H9NO8S/c6-5(4(9)10,2-1-3(7)8)14-15(11,12)13/h1-2,6H2,(H,7,8)(H,9,10)(H,11,12,13)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-2-sulfooxypentanedioic acid?
(2S)-2-amino-2-sulfooxypentanedioic acid has a molecular weight of 243.19 g/mol, XLogP of -1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-sulfooxypentanedioic acid is sourced from PubChem (CID 11322472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).