dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate

C14H26N4O8S4Zn2 — CID 173395298

IUPACdizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate
SMILESCSCC[C@H](N)C(=O)[O-].NC(CSSC[C@H](N)C(=O)[O-])C(=O)[O-].N[C@@H](CS)C(=O)[O-].[Zn+2].[Zn+2]
InChIInChI=1S/C6H12N2O4S2.C5H11NO2S.C3H7NO2S.2Zn/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;1-9-3-2-4(6)5(7)8;4-2(1-7)3(5)6;;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);4H,2-3,6H2,1H3,(H,7,8);2,7H,1,4H2,(H,5,6);;/q;;;2*+2/p-4/t3-,4?;4-;2-;;/m000../s1
InChIKeyIXBKWUDDOATVGB-KQCNLXBRSA-J
MW637.43 g/mol
LogP-6.67
Rot. Bonds13

About dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate

dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate (PubChem CID 173395298) has the molecular formula C14H26N4O8S4Zn2 and a molecular weight of 637.43 g/mol. Its IUPAC name is dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Namedizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate
PubChem CID173395298
Molecular FormulaC14H26N4O8S4Zn2
Molecular Weight637.43 g/mol
Exact Mass633.92
IUPAC Namedizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate
SMILESCSCC[C@H](N)C(=O)[O-].NC(CSSC[C@H](N)C(=O)[O-])C(=O)[O-].N[C@@H](CS)C(=O)[O-].[Zn+2].[Zn+2]
InChIInChI=1S/C6H12N2O4S2.C5H11NO2S.C3H7NO2S.2Zn/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;1-9-3-2-4(6)5(7)8;4-2(1-7)3(5)6;;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);4H,2-3,6H2,1H3,(H,7,8);2,7H,1,4H2,(H,5,6);;/q;;;2*+2/p-4/t3-,4?;4-;2-;;/m000../s1
InChIKeyIXBKWUDDOATVGB-KQCNLXBRSA-J
XLogP-6.67
TPSA264.60 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.43
LogP ≤ 5-6.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate with MolForge

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Related Compounds

(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc
CID 173395299
CID 172908207
CID 172908207
2-amino-4-methylsulfanylbutanoate;hydron
CID 135373086
tris(2-amino-4-methylsulfanylbutanoate);chromium(3+)
CID 71661183
disodium bis((2S)-2-amino-4-methylsulfanylbutanoate)
CID 142741182
zinc;(2S)-2-amino-3-sulfanylpropanoate;chloride
CID 16747163
bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid
CID 166790626
tris(2-amino-3-sulfanylpropanoate);arsenic(3+)
CID 73294154
(2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoate
CID 6857709
(2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride
CID 138397165
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
(2S)-2-amino-4-methylsulfanylbutanoic acid;ethene
CID 88715356

Frequently Asked Questions

What is the IUPAC name of dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate?
The IUPAC name of dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate (CID 173395298) is dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate is CSCC[C@H](N)C(=O)[O-].NC(CSSC[C@H](N)C(=O)[O-])C(=O)[O-].N[C@@H](CS)C(=O)[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate?
The InChIKey is IXBKWUDDOATVGB-KQCNLXBRSA-J. The full InChI is InChI=1S/C6H12N2O4S2.C5H11NO2S.C3H7NO2S.2Zn/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;1-9-3-2-4(6)5(7)8;4-2(1-7)3(5)6;;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);4H,2-3,6H2,1H3,(H,7,8);2,7H,1,4H2,(H,5,6);;/q;;;2*+2/p-4/t3-,4?;4-;2-;;/m000../s1.
What are the key properties of dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate?
dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate has a molecular weight of 637.43 g/mol, XLogP of -6.67, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 173395298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).