2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid

C10H19NO4S — CID 20596003

IUPAC2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid
SMILESCCCC(NC(CCSC)C(=O)O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-4-7(9(12)13)11-8(10(14)15)5-6-16-2/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyCFBNICUJUGIVMJ-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.04
Rot. Bonds9

About 2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid

2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid (PubChem CID 20596003) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid
PubChem CID20596003
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid
SMILESCCCC(NC(CCSC)C(=O)O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-4-7(9(12)13)11-8(10(14)15)5-6-16-2/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyCFBNICUJUGIVMJ-UHFFFAOYSA-N
XLogP1.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid?
The IUPAC name of 2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid (CID 20596003) is 2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid.
What is the SMILES notation for 2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid?
The canonical SMILES for 2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid is CCCC(NC(CCSC)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid?
The InChIKey is CFBNICUJUGIVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-3-4-7(9(12)13)11-8(10(14)15)5-6-16-2/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid?
2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid has a molecular weight of 249.33 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-3-methylsulfanylpropyl)amino]pentanoic acid is sourced from PubChem (CID 20596003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).