2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid

C16H17NO4S — CID 12816429

IUPAC2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid
SMILESO=C(O)CN(CCSc1ccc2ccccc2c1)CC(=O)O
InChIInChI=1S/C16H17NO4S/c18-15(19)10-17(11-16(20)21)7-8-22-14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9H,7-8,10-11H2,(H,18,19)(H,20,21)
InChIKeyCBALPZZCDCBLHK-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.40
Rot. Bonds8

About 2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid

2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid (PubChem CID 12816429) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid
PubChem CID12816429
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid
SMILESO=C(O)CN(CCSc1ccc2ccccc2c1)CC(=O)O
InChIInChI=1S/C16H17NO4S/c18-15(19)10-17(11-16(20)21)7-8-22-14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9H,7-8,10-11H2,(H,18,19)(H,20,21)
InChIKeyCBALPZZCDCBLHK-UHFFFAOYSA-N
XLogP2.40
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid (CID 12816429) is 2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid is O=C(O)CN(CCSc1ccc2ccccc2c1)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid?
The InChIKey is CBALPZZCDCBLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-15(19)10-17(11-16(20)21)7-8-22-14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9H,7-8,10-11H2,(H,18,19)(H,20,21).
What are the key properties of 2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid?
2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid has a molecular weight of 319.38 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid is sourced from PubChem (CID 12816429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).