2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol

C10H22N2O6S4 — CID 87643677

IUPAC2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol
SMILESNC(CSSCC(N)C(=O)O)C(=O)O.O[C@H](CS)[C@H](O)CS
InChIInChI=1S/C6H12N2O4S2.C4H10O2S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;5-3(1-7)4(6)2-8/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);3-8H,1-2H2/t;3-,4-/m.1/s1
InChIKeyNRZVPINYTZSYJR-WKUSAUFCSA-N
MW394.56 g/mol
LogP-1.24
Rot. Bonds10

About 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol (PubChem CID 87643677) has the molecular formula C10H22N2O6S4 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol.

Molecular Properties

Compound Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol
PubChem CID87643677
Molecular FormulaC10H22N2O6S4
Molecular Weight394.56 g/mol
Exact Mass394.04
IUPAC Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol
SMILESNC(CSSCC(N)C(=O)O)C(=O)O.O[C@H](CS)[C@H](O)CS
InChIInChI=1S/C6H12N2O4S2.C4H10O2S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;5-3(1-7)4(6)2-8/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);3-8H,1-2H2/t;3-,4-/m.1/s1
InChIKeyNRZVPINYTZSYJR-WKUSAUFCSA-N
XLogP-1.24
TPSA167.10 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 5-1.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol with MolForge

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Related Compounds

(2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid
CID 137348538
CID 87090924
CID 87090924
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
(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
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
(2R)-2-amino-3-(trisulfanyl)propanoic acid
CID 137350062
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid
CID 159528791
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol?
The IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol (CID 87643677) is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol.
What is the SMILES notation for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol?
The canonical SMILES for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol is NC(CSSCC(N)C(=O)O)C(=O)O.O[C@H](CS)[C@H](O)CS.
What is the InChIKey of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol?
The InChIKey is NRZVPINYTZSYJR-WKUSAUFCSA-N. The full InChI is InChI=1S/C6H12N2O4S2.C4H10O2S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;5-3(1-7)4(6)2-8/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);3-8H,1-2H2/t;3-,4-/m.1/s1.
What are the key properties of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol?
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol has a molecular weight of 394.56 g/mol, XLogP of -1.24, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol is sourced from PubChem (CID 87643677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).