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

C10H19NO7S — CID 155061123

IUPAC2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid
SMILESCCC(CC(C)S(=O)(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H19NO7S/c1-3-8(4-7(2)19(16,17)18)11(5-9(12)13)6-10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyVMBJRXAQIDIIMR-UHFFFAOYSA-N
MW297.33 g/mol
LogP-0.10
Rot. Bonds9

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

2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid (PubChem CID 155061123) has the molecular formula C10H19NO7S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid
PubChem CID155061123
Molecular FormulaC10H19NO7S
Molecular Weight297.33 g/mol
Exact Mass297.09
IUPAC Name2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid
SMILESCCC(CC(C)S(=O)(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H19NO7S/c1-3-8(4-7(2)19(16,17)18)11(5-9(12)13)6-10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyVMBJRXAQIDIIMR-UHFFFAOYSA-N
XLogP-0.10
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 5-0.10
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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Related Compounds

(1-Carboxy-4-sulfobutyl)-trimethylazanium
CID 18920623
2-[Octylsulfonyl(propyl)amino]acetic acid
CID 18993904
2-[Butanoyl(ethyl)amino]-3-sulfopropanoic acid
CID 21395635
5-Sulfo-2-(trimethylazaniumyl)pentanoate
CID 21932585
2-[Dodecyl(3-sulfopropyl)amino]acetic acid
CID 21972494
(2S)-2-[octylsulfonyl(propyl)amino]propanoic acid
CID 87584744
2-[Pentyl(2-sulfoethyl)amino]propanoic acid
CID 87715985
2-[Dodecyl(1-sulfopropyl)amino]acetic acid
CID 88062362
(2S)-2-[methyl(pentyl)amino]-4-sulfobutanoic acid
CID 88113635
2-(Dimethylamino)propanoic acid;ethanesulfonic acid
CID 90221086
Carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium
CID 90688453
[(1S)-1-carboxy-4-sulfobutyl]-trimethylazanium
CID 91453418

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid (CID 155061123) is 2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid is CCC(CC(C)S(=O)(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid?
The InChIKey is VMBJRXAQIDIIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO7S/c1-3-8(4-7(2)19(16,17)18)11(5-9(12)13)6-10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)(H,16,17,18).
What are the key properties of 2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid?
2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid has a molecular weight of 297.33 g/mol, XLogP of -0.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(5-sulfohexan-3-yl)amino]acetic acid is sourced from PubChem (CID 155061123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).