2-amino-3-(pentyldisulfanyl)propanoic acid

C8H17NO2S2 — CID 3298047

IUPAC2-amino-3-(pentyldisulfanyl)propanoic acid
SMILESCCCCCSSCC(N)C(=O)O
InChIInChI=1S/C8H17NO2S2/c1-2-3-4-5-12-13-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyQFYJSCJLKKAFDH-UHFFFAOYSA-N
MW223.36 g/mol
LogP1.97
Rot. Bonds8

About 2-amino-3-(pentyldisulfanyl)propanoic acid

2-amino-3-(pentyldisulfanyl)propanoic acid (PubChem CID 3298047) has the molecular formula C8H17NO2S2 and a molecular weight of 223.36 g/mol. Its IUPAC name is 2-amino-3-(pentyldisulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(pentyldisulfanyl)propanoic acid
PubChem CID3298047
Molecular FormulaC8H17NO2S2
Molecular Weight223.36 g/mol
Exact Mass223.07
IUPAC Name2-amino-3-(pentyldisulfanyl)propanoic acid
SMILESCCCCCSSCC(N)C(=O)O
InChIInChI=1S/C8H17NO2S2/c1-2-3-4-5-12-13-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyQFYJSCJLKKAFDH-UHFFFAOYSA-N
XLogP1.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-dodecylsulfanylpropanoic acid
CID 98447258
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
(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
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
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-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
CID 123526268
2-amino-3-(heptyldisulfanyl)propanal
CID 134486015

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(pentyldisulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(pentyldisulfanyl)propanoic acid (CID 3298047) is 2-amino-3-(pentyldisulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(pentyldisulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(pentyldisulfanyl)propanoic acid is CCCCCSSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(pentyldisulfanyl)propanoic acid?
The InChIKey is QFYJSCJLKKAFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S2/c1-2-3-4-5-12-13-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-3-(pentyldisulfanyl)propanoic acid?
2-amino-3-(pentyldisulfanyl)propanoic acid has a molecular weight of 223.36 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(pentyldisulfanyl)propanoic acid is sourced from PubChem (CID 3298047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).