2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid

C14H13NO7S — CID 23422690

IUPAC2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C14H13NO7S/c16-13(17)7-15(8-14(18)19)11-5-6-12(23(20,21)22)10-4-2-1-3-9(10)11/h1-6H,7-8H2,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyBVYVNLPSJHQUCF-UHFFFAOYSA-N
MW339.33 g/mol
LogP1.06
Rot. Bonds6

About 2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid

2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid (PubChem CID 23422690) has the molecular formula C14H13NO7S and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid
PubChem CID23422690
Molecular FormulaC14H13NO7S
Molecular Weight339.33 g/mol
Exact Mass339.04
IUPAC Name2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C14H13NO7S/c16-13(17)7-15(8-14(18)19)11-5-6-12(23(20,21)22)10-4-2-1-3-9(10)11/h1-6H,7-8H2,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyBVYVNLPSJHQUCF-UHFFFAOYSA-N
XLogP1.06
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid (CID 23422690) is 2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid is O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid?
The InChIKey is BVYVNLPSJHQUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7S/c16-13(17)7-15(8-14(18)19)11-5-6-12(23(20,21)22)10-4-2-1-3-9(10)11/h1-6H,7-8H2,(H,16,17)(H,18,19)(H,20,21,22).
What are the key properties of 2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid?
2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid has a molecular weight of 339.33 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]acetic acid is sourced from PubChem (CID 23422690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).