(2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid

C7H13NO7S — CID 24837316

IUPAC(2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid
SMILESN[C@@H](CS)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C4H6O5.C3H7NO2S/c5-2(4(8)9)1-3(6)7;4-2(1-7)3(5)6/h2,5H,1H2,(H,6,7)(H,8,9);2,7H,1,4H2,(H,5,6)/t;2-/m.0/s1
InChIKeySGDNHWZYJLCZKF-WNQIDUERSA-N
MW255.25 g/mol
LogP-1.77
Rot. Bonds5

About (2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid

(2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid (PubChem CID 24837316) has the molecular formula C7H13NO7S and a molecular weight of 255.25 g/mol. Its IUPAC name is (2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid
PubChem CID24837316
Molecular FormulaC7H13NO7S
Molecular Weight255.25 g/mol
Exact Mass255.04
IUPAC Name(2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid
SMILESN[C@@H](CS)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C4H6O5.C3H7NO2S/c5-2(4(8)9)1-3(6)7;4-2(1-7)3(5)6/h2,5H,1H2,(H,6,7)(H,8,9);2,7H,1,4H2,(H,5,6)/t;2-/m.0/s1
InChIKeySGDNHWZYJLCZKF-WNQIDUERSA-N
XLogP-1.77
TPSA158.15 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.25
LogP ≤ 5-1.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid?
The IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid (CID 24837316) is (2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid.
What is the SMILES notation for (2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid?
The canonical SMILES for (2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid is N[C@@H](CS)C(=O)O.O=C(O)CC(O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid?
The InChIKey is SGDNHWZYJLCZKF-WNQIDUERSA-N. The full InChI is InChI=1S/C4H6O5.C3H7NO2S/c5-2(4(8)9)1-3(6)7;4-2(1-7)3(5)6/h2,5H,1H2,(H,6,7)(H,8,9);2,7H,1,4H2,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid?
(2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid has a molecular weight of 255.25 g/mol, XLogP of -1.77, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-sulfanylpropanoic acid;2-hydroxybutanedioic acid is sourced from PubChem (CID 24837316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).