2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid

C7H15NO2S2 — CID 18916023

IUPAC2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid
SMILESCCCCSC(N)(CS)C(=O)O
InChIInChI=1S/C7H15NO2S2/c1-2-3-4-12-7(8,5-11)6(9)10/h11H,2-5,8H2,1H3,(H,9,10)
InChIKeyZCAXZJIPGXAJBK-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.19
Rot. Bonds6

About 2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid

2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid (PubChem CID 18916023) has the molecular formula C7H15NO2S2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid
PubChem CID18916023
Molecular FormulaC7H15NO2S2
Molecular Weight209.34 g/mol
Exact Mass209.05
IUPAC Name2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid
SMILESCCCCSC(N)(CS)C(=O)O
InChIInChI=1S/C7H15NO2S2/c1-2-3-4-12-7(8,5-11)6(9)10/h11H,2-5,8H2,1H3,(H,9,10)
InChIKeyZCAXZJIPGXAJBK-UHFFFAOYSA-N
XLogP1.19
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[methyl(pentyl)amino]-3-sulfanylpropanoic acid
CID 175305283
2,2-bis(butylsulfanyl)dodecanoic acid
CID 88667965
2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid
CID 142625168
2-nonyl-2-(sulfanylmethyl)undecanoic acid
CID 87392975
4-butylsulfanyl-4-methylpentan-2-one
CID 3024239
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
(2R)-2-amino-2-(2-butylsulfanylethyl)-3,3-dimethylbutanoic acid
CID 91364833
2,2-bis(pentadecylsulfanyl)butanoic acid
CID 139534847
2-amino-2-methylsulfanylpentanoic acid
CID 175192194
(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid
CID 87814836
pentane;2,2,2-trifluoroacetic acid
CID 161039566

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid?
The IUPAC name of 2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid (CID 18916023) is 2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid?
The canonical SMILES for 2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid is CCCCSC(N)(CS)C(=O)O.
What is the InChIKey of 2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid?
The InChIKey is ZCAXZJIPGXAJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S2/c1-2-3-4-12-7(8,5-11)6(9)10/h11H,2-5,8H2,1H3,(H,9,10).
What are the key properties of 2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid?
2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid has a molecular weight of 209.34 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid is sourced from PubChem (CID 18916023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).