bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate

C10H16N2O7S2 — CID 88715639

IUPACbis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate
SMILESN[C@H](CS)C(=O)OC(=O)CC(O)C(=O)OC(=O)[C@H](N)CS
InChIInChI=1S/C10H16N2O7S2/c11-4(2-20)8(15)18-7(14)1-6(13)10(17)19-9(16)5(12)3-21/h4-6,13,20-21H,1-3,11-12H2/t4-,5-,6?/m1/s1
InChIKeyHSIYQGLPRZJHJZ-QYRBDRAASA-N
MW340.38 g/mol
LogP-2.61
Rot. Bonds7

About bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate

bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate (PubChem CID 88715639) has the molecular formula C10H16N2O7S2 and a molecular weight of 340.38 g/mol. Its IUPAC name is bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate
PubChem CID88715639
Molecular FormulaC10H16N2O7S2
Molecular Weight340.38 g/mol
Exact Mass340.04
IUPAC Namebis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate
SMILESN[C@H](CS)C(=O)OC(=O)CC(O)C(=O)OC(=O)[C@H](N)CS
InChIInChI=1S/C10H16N2O7S2/c11-4(2-20)8(15)18-7(14)1-6(13)10(17)19-9(16)5(12)3-21/h4-6,13,20-21H,1-3,11-12H2/t4-,5-,6?/m1/s1
InChIKeyHSIYQGLPRZJHJZ-QYRBDRAASA-N
XLogP-2.61
TPSA159.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 5-2.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[(2R)-2-amino-3-sulfanylpropanoyl] (2S)-2-aminobutanedioate
CID 57308411
bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
CID 76504245
(2-amino-3-sulfanylpropanoyl) 2,3-dihydroxypropanoate
CID 18977747
(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57013589
bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate
CID 57148534
(3S)-3-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57296161
bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate
CID 90266289
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate
CID 174802205
4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174613181
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
CID 174802204
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid
CID 76508278

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate?
The IUPAC name of bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate (CID 88715639) is bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate.
What is the SMILES notation for bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate?
The canonical SMILES for bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate is N[C@H](CS)C(=O)OC(=O)CC(O)C(=O)OC(=O)[C@H](N)CS.
What is the InChIKey of bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate?
The InChIKey is HSIYQGLPRZJHJZ-QYRBDRAASA-N. The full InChI is InChI=1S/C10H16N2O7S2/c11-4(2-20)8(15)18-7(14)1-6(13)10(17)19-9(16)5(12)3-21/h4-6,13,20-21H,1-3,11-12H2/t4-,5-,6?/m1/s1.
What are the key properties of bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate?
bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate has a molecular weight of 340.38 g/mol, XLogP of -2.61, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate is sourced from PubChem (CID 88715639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).