2-amino-3-pentylsulfinylpropanoic acid

C8H17NO3S — CID 103846087

IUPAC2-amino-3-pentylsulfinylpropanoic acid
SMILESCCCCCS(=O)CC(N)C(=O)O
InChIInChI=1S/C8H17NO3S/c1-2-3-4-5-13(12)6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyZUPCXTCHDYVERG-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.34
Rot. Bonds7

About 2-amino-3-pentylsulfinylpropanoic acid

2-amino-3-pentylsulfinylpropanoic acid (PubChem CID 103846087) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-amino-3-pentylsulfinylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-pentylsulfinylpropanoic acid
PubChem CID103846087
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name2-amino-3-pentylsulfinylpropanoic acid
SMILESCCCCCS(=O)CC(N)C(=O)O
InChIInChI=1S/C8H17NO3S/c1-2-3-4-5-13(12)6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyZUPCXTCHDYVERG-UHFFFAOYSA-N
XLogP0.34
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methionine Sulfoximine
CID 89034
Methionine Sulfoxide
CID 158980
Methionine sulfoxide, DL-
CID 847
(-)-S-Methyl-L-cysteine
CID 24417
DL-Methionine-DL-sulfoximine
CID 16118
DL-Buthionine-(S,R)-sulfoximine
CID 119565
S-Ethyl-L-cysteine
CID 92185
2-amino-4-(S-butylsulfonimidoyl)butanoic acid
CID 21157
2-Amino-3-methanesulfinylpropanoic acid
CID 82142
Npc302632
CID 225710
(2R)-2-Amino-3-(methylsulfinyl)propanoic acid
CID 182092
L-Methionine (S)-S-oxide
CID 10909908

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-pentylsulfinylpropanoic acid?
The IUPAC name of 2-amino-3-pentylsulfinylpropanoic acid (CID 103846087) is 2-amino-3-pentylsulfinylpropanoic acid.
What is the SMILES notation for 2-amino-3-pentylsulfinylpropanoic acid?
The canonical SMILES for 2-amino-3-pentylsulfinylpropanoic acid is CCCCCS(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-pentylsulfinylpropanoic acid?
The InChIKey is ZUPCXTCHDYVERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-2-3-4-5-13(12)6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-3-pentylsulfinylpropanoic acid?
2-amino-3-pentylsulfinylpropanoic acid has a molecular weight of 207.29 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-pentylsulfinylpropanoic acid is sourced from PubChem (CID 103846087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).