(2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride

C8H18Cl2N2O4S2 — CID 175936776

IUPAC(2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride
SMILESC[C@](N)(CSSC[C@](C)(N)C(=O)O)C(=O)O.Cl.Cl
InChIInChI=1S/C8H16N2O4S2.2ClH/c1-7(9,5(11)12)3-15-16-4-8(2,10)6(13)14;;/h3-4,9-10H2,1-2H3,(H,11,12)(H,13,14);2*1H/t7-,8-;;/m0../s1
InChIKeyDFTMSNATIQLMNH-FOMWZSOGSA-N
MW341.28 g/mol
LogP0.82
Rot. Bonds7

About (2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride

(2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride (PubChem CID 175936776) has the molecular formula C8H18Cl2N2O4S2 and a molecular weight of 341.28 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride
PubChem CID175936776
Molecular FormulaC8H18Cl2N2O4S2
Molecular Weight341.28 g/mol
Exact Mass340.01
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride
SMILESC[C@](N)(CSSC[C@](C)(N)C(=O)O)C(=O)O.Cl.Cl
InChIInChI=1S/C8H16N2O4S2.2ClH/c1-7(9,5(11)12)3-15-16-4-8(2,10)6(13)14;;/h3-4,9-10H2,1-2H3,(H,11,12)(H,13,14);2*1H/t7-,8-;;/m0../s1
InChIKeyDFTMSNATIQLMNH-FOMWZSOGSA-N
XLogP0.82
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride with MolForge

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Related Compounds

(2R)-2-amino-3-(2-aminoethylsulfanyl)-2-methylpropanoic acid;hydrochloride
CID 86584393
2-amino-2-methyl-3-(3-methylbutan-2-ylsulfanyl)propanoic acid
CID 107755772
(2S)-2-amino-2-methylbutanoic acid
CID 6971276
2,7-diamino-2,7-dimethyloctanedioic acid
CID 18936054
2-amino-3-fluoro-2-methylpropanoic acid
CID 10898956
2-amino-2-methyl-3-(oxetan-3-ylsulfanyl)propanoic acid
CID 79326790
2-amino-2-methyl-4-oxopentanoic acid
CID 22140646
2-amino-4-ethyl-2-methylhexanoic acid;hydrochloride
CID 175042752
[[(2R)-2-amino-2-carboxypropyl]-methylselaniumyl]formate
CID 172765820
(2S)-2-amino-3-cyano-2-methylpropanoic acid
CID 45086571
(2S)-2-amino-2-methylbutanoic acid;sulfuric acid
CID 175752113
(2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid
CID 88519440

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride?
The IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride (CID 175936776) is (2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride?
The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride is C[C@](N)(CSSC[C@](C)(N)C(=O)O)C(=O)O.Cl.Cl.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride?
The InChIKey is DFTMSNATIQLMNH-FOMWZSOGSA-N. The full InChI is InChI=1S/C8H16N2O4S2.2ClH/c1-7(9,5(11)12)3-15-16-4-8(2,10)6(13)14;;/h3-4,9-10H2,1-2H3,(H,11,12)(H,13,14);2*1H/t7-,8-;;/m0../s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride?
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride has a molecular weight of 341.28 g/mol, XLogP of 0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2R)-2-amino-2-carboxypropyl]disulfanyl]-2-methylpropanoic acid;dihydrochloride is sourced from PubChem (CID 175936776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).