2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid

C10H19NO4S — CID 87754859

IUPAC2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid
SMILESCCCCCN(C(=O)O)C(SCC)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-5-6-7-11(10(14)15)8(9(12)13)16-4-2/h8H,3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyVQWQKUBUIKLOHV-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.32
Rot. Bonds8

About 2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid

2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid (PubChem CID 87754859) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid.

Molecular Properties

Compound Name2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid
PubChem CID87754859
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid
SMILESCCCCCN(C(=O)O)C(SCC)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-5-6-7-11(10(14)15)8(9(12)13)16-4-2/h8H,3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyVQWQKUBUIKLOHV-UHFFFAOYSA-N
XLogP2.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid?
The IUPAC name of 2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid (CID 87754859) is 2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid.
What is the SMILES notation for 2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid?
The canonical SMILES for 2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid is CCCCCN(C(=O)O)C(SCC)C(=O)O.
What is the InChIKey of 2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid?
The InChIKey is VQWQKUBUIKLOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-3-5-6-7-11(10(14)15)8(9(12)13)16-4-2/h8H,3-7H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid?
2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid has a molecular weight of 249.33 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy(pentyl)amino]-2-ethylsulfanylacetic acid is sourced from PubChem (CID 87754859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).