2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid

C11H21NO7S — CID 155061127

IUPAC2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid
SMILESCCC(CC(CC)S(=O)(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H21NO7S/c1-3-8(5-9(4-2)20(17,18)19)12(6-10(13)14)7-11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyKDXMEAMRRKJPNP-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.29
Rot. Bonds10

About 2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid

2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid (PubChem CID 155061127) has the molecular formula C11H21NO7S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid
PubChem CID155061127
Molecular FormulaC11H21NO7S
Molecular Weight311.36 g/mol
Exact Mass311.10
IUPAC Name2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid
SMILESCCC(CC(CC)S(=O)(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H21NO7S/c1-3-8(5-9(4-2)20(17,18)19)12(6-10(13)14)7-11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyKDXMEAMRRKJPNP-UHFFFAOYSA-N
XLogP0.29
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.29
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(5-sulfoheptan-3-yl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid (CID 155061127) is 2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid is CCC(CC(CC)S(=O)(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid?
The InChIKey is KDXMEAMRRKJPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO7S/c1-3-8(5-9(4-2)20(17,18)19)12(6-10(13)14)7-11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid?
2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 0.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(5-sulfoheptan-3-yl)amino]acetic acid is sourced from PubChem (CID 155061127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).