2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid

C9H17NO2S — CID 63916691

IUPAC2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid
SMILESCCCSCC(N)(C(=O)O)C1CC1
InChIInChI=1S/C9H17NO2S/c1-2-5-13-6-9(10,8(11)12)7-3-4-7/h7H,2-6,10H2,1H3,(H,11,12)
InChIKeyVPBIKSXAQAVTDE-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.32
Rot. Bonds6

About 2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid

2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid (PubChem CID 63916691) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid
PubChem CID63916691
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid
SMILESCCCSCC(N)(C(=O)O)C1CC1
InChIInChI=1S/C9H17NO2S/c1-2-5-13-6-9(10,8(11)12)7-3-4-7/h7H,2-6,10H2,1H3,(H,11,12)
InChIKeyVPBIKSXAQAVTDE-UHFFFAOYSA-N
XLogP1.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.32
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-2-cyclopropyl-3-propylsulfanylpropanoic acid?
The IUPAC name of 2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid (CID 63916691) is 2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid?
The canonical SMILES for 2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid is CCCSCC(N)(C(=O)O)C1CC1.
What is the InChIKey of 2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid?
The InChIKey is VPBIKSXAQAVTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-2-5-13-6-9(10,8(11)12)7-3-4-7/h7H,2-6,10H2,1H3,(H,11,12).
What are the key properties of 2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid?
2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-propylsulfanylpropanoic acid is sourced from PubChem (CID 63916691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).