2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid

C8H18N2O2S2 — CID 165172984

IUPAC2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid
SMILESCC(C)C(N)CSSCC(N)C(=O)O
InChIInChI=1S/C8H18N2O2S2/c1-5(2)6(9)3-13-14-4-7(10)8(11)12/h5-7H,3-4,9-10H2,1-2H3,(H,11,12)
InChIKeyFUCFJPQMSSCCSX-UHFFFAOYSA-N
MW238.38 g/mol
LogP0.76
Rot. Bonds7

About 2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid

2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid (PubChem CID 165172984) has the molecular formula C8H18N2O2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is 2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid
PubChem CID165172984
Molecular FormulaC8H18N2O2S2
Molecular Weight238.38 g/mol
Exact Mass238.08
IUPAC Name2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid
SMILESCC(C)C(N)CSSCC(N)C(=O)O
InChIInChI=1S/C8H18N2O2S2/c1-5(2)6(9)3-13-14-4-7(10)8(11)12/h5-7H,3-4,9-10H2,1-2H3,(H,11,12)
InChIKeyFUCFJPQMSSCCSX-UHFFFAOYSA-N
XLogP0.76
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(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
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
2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid
CID 171574308
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate
CID 161333292
(2R)-2-amino-3-[[(2S)-2-amino-3-chloro-3-oxopropyl]disulfanyl]propanoic acid
CID 142758437
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid (CID 165172984) is 2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid is CC(C)C(N)CSSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid?
The InChIKey is FUCFJPQMSSCCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S2/c1-5(2)6(9)3-13-14-4-7(10)8(11)12/h5-7H,3-4,9-10H2,1-2H3,(H,11,12).
What are the key properties of 2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid?
2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid has a molecular weight of 238.38 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid is sourced from PubChem (CID 165172984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).