(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid

C7H12N2O5S — CID 57013589

IUPAC(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)OC(=O)[C@@H](N)CS)C(=O)O
InChIInChI=1S/C7H12N2O5S/c8-3(6(11)12)1-5(10)14-7(13)4(9)2-15/h3-4,15H,1-2,8-9H2,(H,11,12)/t3-,4-/m0/s1
InChIKeyDEHNABZVKZFKBW-IMJSIDKUSA-N
MW236.25 g/mol
LogP-1.88
Rot. Bonds5

About (2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid

(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid (PubChem CID 57013589) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is (2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
PubChem CID57013589
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)OC(=O)[C@@H](N)CS)C(=O)O
InChIInChI=1S/C7H12N2O5S/c8-3(6(11)12)1-5(10)14-7(13)4(9)2-15/h3-4,15H,1-2,8-9H2,(H,11,12)/t3-,4-/m0/s1
InChIKeyDEHNABZVKZFKBW-IMJSIDKUSA-N
XLogP-1.88
TPSA132.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis[(2R)-2-amino-3-sulfanylpropanoyl] (2S)-2-aminobutanedioate
CID 57308411
bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
CID 76504245
bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate
CID 88715639
bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate
CID 57148534
(3S)-3-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57296161
(2S)-4-acetyloxy-2-amino-4-oxobutanoic acid
CID 57315481
2-amino-3-sulfanylpropanoic acid
CID 21459566
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-sulfanylpropanoic acid
CID 161444930
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate
CID 174802205
(2S)-2-amino-4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-4-oxobutanoic acid
CID 57280496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid (CID 57013589) is (2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid is N[C@@H](CC(=O)OC(=O)[C@@H](N)CS)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid?
The InChIKey is DEHNABZVKZFKBW-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H12N2O5S/c8-3(6(11)12)1-5(10)14-7(13)4(9)2-15/h3-4,15H,1-2,8-9H2,(H,11,12)/t3-,4-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid?
(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid has a molecular weight of 236.25 g/mol, XLogP of -1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 57013589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).