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

C9H17NO7S — CID 139310595

IUPAC2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid
SMILESCC(CC(C)S(=O)(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H17NO7S/c1-6(3-7(2)18(15,16)17)10(4-8(11)12)5-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyTZILZQHYEWMOTG-UHFFFAOYSA-N
MW283.30 g/mol
LogP-0.49
Rot. Bonds8

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

2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid (PubChem CID 139310595) has the molecular formula C9H17NO7S and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid
PubChem CID139310595
Molecular FormulaC9H17NO7S
Molecular Weight283.30 g/mol
Exact Mass283.07
IUPAC Name2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid
SMILESCC(CC(C)S(=O)(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H17NO7S/c1-6(3-7(2)18(15,16)17)10(4-8(11)12)5-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyTZILZQHYEWMOTG-UHFFFAOYSA-N
XLogP-0.49
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 5-0.49
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-sulfopentan-2-yl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid (CID 139310595) is 2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid is CC(CC(C)S(=O)(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid?
The InChIKey is TZILZQHYEWMOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO7S/c1-6(3-7(2)18(15,16)17)10(4-8(11)12)5-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16,17).
What are the key properties of 2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid?
2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid has a molecular weight of 283.30 g/mol, XLogP of -0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(4-sulfopentan-2-yl)amino]acetic acid is sourced from PubChem (CID 139310595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).