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

C9H17NO4S — CID 87754418

IUPAC2-[carboxy(pentyl)amino]-2-methylsulfanylacetic acid
SMILESCCCCCN(C(=O)O)C(SC)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-4-5-6-10(9(13)14)7(15-2)8(11)12/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyFWVZOOYNKFDCAP-UHFFFAOYSA-N
MW235.30 g/mol
LogP1.93
Rot. Bonds7

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

2-[carboxy(pentyl)amino]-2-methylsulfanylacetic acid (PubChem CID 87754418) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[carboxy(pentyl)amino]-2-methylsulfanylacetic acid.

Molecular Properties

Compound Name2-[carboxy(pentyl)amino]-2-methylsulfanylacetic acid
PubChem CID87754418
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[carboxy(pentyl)amino]-2-methylsulfanylacetic acid
SMILESCCCCCN(C(=O)O)C(SC)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-4-5-6-10(9(13)14)7(15-2)8(11)12/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyFWVZOOYNKFDCAP-UHFFFAOYSA-N
XLogP1.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.93
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-methylsulfanylacetic acid?
The IUPAC name of 2-[carboxy(pentyl)amino]-2-methylsulfanylacetic acid (CID 87754418) is 2-[carboxy(pentyl)amino]-2-methylsulfanylacetic acid.
What is the SMILES notation for 2-[carboxy(pentyl)amino]-2-methylsulfanylacetic acid?
The canonical SMILES for 2-[carboxy(pentyl)amino]-2-methylsulfanylacetic acid is CCCCCN(C(=O)O)C(SC)C(=O)O.
What is the InChIKey of 2-[carboxy(pentyl)amino]-2-methylsulfanylacetic acid?
The InChIKey is FWVZOOYNKFDCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-4-5-6-10(9(13)14)7(15-2)8(11)12/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[carboxy(pentyl)amino]-2-methylsulfanylacetic acid?
2-[carboxy(pentyl)amino]-2-methylsulfanylacetic acid has a molecular weight of 235.30 g/mol, XLogP of 1.93, 7 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-methylsulfanylacetic acid is sourced from PubChem (CID 87754418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).