2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid

C10H19NO2S — CID 63918216

IUPAC2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid
SMILESCCCCSCC(N)(C(=O)O)C1CC1
InChIInChI=1S/C10H19NO2S/c1-2-3-6-14-7-10(11,9(12)13)8-4-5-8/h8H,2-7,11H2,1H3,(H,12,13)
InChIKeyMRBUSZLPIXXTLC-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.71
Rot. Bonds7

About 2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid

2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid (PubChem CID 63918216) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid
PubChem CID63918216
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid
SMILESCCCCSCC(N)(C(=O)O)C1CC1
InChIInChI=1S/C10H19NO2S/c1-2-3-6-14-7-10(11,9(12)13)8-4-5-8/h8H,2-7,11H2,1H3,(H,12,13)
InChIKeyMRBUSZLPIXXTLC-UHFFFAOYSA-N
XLogP1.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid?
The IUPAC name of 2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid (CID 63918216) is 2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid is CCCCSCC(N)(C(=O)O)C1CC1.
What is the InChIKey of 2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid?
The InChIKey is MRBUSZLPIXXTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-2-3-6-14-7-10(11,9(12)13)8-4-5-8/h8H,2-7,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid?
2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid has a molecular weight of 217.33 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-butylsulfanyl-2-cyclopropylpropanoic acid is sourced from PubChem (CID 63918216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).