(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid

C7H14N2O6S — CID 161444930

IUPAC(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)O.N[C@H](CS)C(=O)O
InChIInChI=1S/C4H7NO4.C3H7NO2S/c5-2(4(8)9)1-3(6)7;4-2(1-7)3(5)6/h2H,1,5H2,(H,6,7)(H,8,9);2,7H,1,4H2,(H,5,6)/t2*2-/m01/s1
InChIKeyVZTQVSLKNDYAGW-DEIFUSSXSA-N
MW254.26 g/mol
LogP-1.80
Rot. Bonds5

About (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid

(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid (PubChem CID 161444930) has the molecular formula C7H14N2O6S and a molecular weight of 254.26 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid
PubChem CID161444930
Molecular FormulaC7H14N2O6S
Molecular Weight254.26 g/mol
Exact Mass254.06
IUPAC Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)O.N[C@H](CS)C(=O)O
InChIInChI=1S/C4H7NO4.C3H7NO2S/c5-2(4(8)9)1-3(6)7;4-2(1-7)3(5)6/h2H,1,5H2,(H,6,7)(H,8,9);2,7H,1,4H2,(H,5,6)/t2*2-/m01/s1
InChIKeyVZTQVSLKNDYAGW-DEIFUSSXSA-N
XLogP-1.80
TPSA163.94 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.26
LogP ≤ 5-1.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
CID 87623250
CID 87623250
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;selane
CID 174828111
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
azanium (2S)-2-aminobutanedioic acid
CID 10130050
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid (CID 161444930) is (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid is N[C@@H](CC(=O)O)C(=O)O.N[C@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid?
The InChIKey is VZTQVSLKNDYAGW-DEIFUSSXSA-N. The full InChI is InChI=1S/C4H7NO4.C3H7NO2S/c5-2(4(8)9)1-3(6)7;4-2(1-7)3(5)6/h2H,1,5H2,(H,6,7)(H,8,9);2,7H,1,4H2,(H,5,6)/t2*2-/m01/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid?
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid has a molecular weight of 254.26 g/mol, XLogP of -1.80, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 161444930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).