2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride

C6H16Cl2N2O5S2 — CID 175225773

IUPAC2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
SMILESCl.Cl.NC(CSSCC(N)C(=O)O)C(=O)O.O
InChIInChI=1S/C6H12N2O4S2.2ClH.H2O/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;;;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);2*1H;1H2
InChIKeyCGMIQHFHXGHSKJ-UHFFFAOYSA-N
MW331.24 g/mol
LogP-0.79
Rot. Bonds7

About 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride (PubChem CID 175225773) has the molecular formula C6H16Cl2N2O5S2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
PubChem CID175225773
Molecular FormulaC6H16Cl2N2O5S2
Molecular Weight331.24 g/mol
Exact Mass329.99
IUPAC Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
SMILESCl.Cl.NC(CSSCC(N)C(=O)O)C(=O)O.O
InChIInChI=1S/C6H12N2O4S2.2ClH.H2O/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;;;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);2*1H;1H2
InChIKeyCGMIQHFHXGHSKJ-UHFFFAOYSA-N
XLogP-0.79
TPSA158.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 5-0.79
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'}

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Related Compounds

(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
(2R)-2-amino-3-[[(2S)-2-amino-3-chloro-3-oxopropyl]disulfanyl]propanoic acid
CID 142758437
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;bis(prop-2-enamide)
CID 87270826
(2R)-2-amino-3-(trisulfanyl)propanoic acid
CID 137350062
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol
CID 87643677
2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid
CID 165172984

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride?
The IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride (CID 175225773) is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride.
What is the SMILES notation for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride?
The canonical SMILES for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride is Cl.Cl.NC(CSSCC(N)C(=O)O)C(=O)O.O.
What is the InChIKey of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride?
The InChIKey is CGMIQHFHXGHSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4S2.2ClH.H2O/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;;;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);2*1H;1H2.
What are the key properties of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride?
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride has a molecular weight of 331.24 g/mol, XLogP of -0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride is sourced from PubChem (CID 175225773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).