2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid

C9H17NO6S — CID 63858018

IUPAC2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid
SMILESCC(C)CCS(=O)(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H17NO6S/c1-7(2)3-4-17(15,16)10(5-8(11)12)6-9(13)14/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyZNTODQKLTZLTJJ-UHFFFAOYSA-N
MW267.30 g/mol
LogP-0.17
Rot. Bonds8

About 2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid

2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid (PubChem CID 63858018) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid
PubChem CID63858018
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid
SMILESCC(C)CCS(=O)(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H17NO6S/c1-7(2)3-4-17(15,16)10(5-8(11)12)6-9(13)14/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyZNTODQKLTZLTJJ-UHFFFAOYSA-N
XLogP-0.17
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methylbutylsulfonyl(2-methylpropyl)amino]acetic acid
CID 63856773
2-[tert-butyl(3-methylbutylsulfonyl)amino]acetic acid
CID 79269437
2-[carboxymethyl(ethylsulfonyl)amino]acetic acid
CID 23524492
2-[carboxymethyl(2-methylsulfonylethylsulfonyl)amino]acetic acid
CID 63645411
2-[2-methylpropyl(trifluoromethylsulfonyl)amino]acetic acid
CID 63066774
2-[tert-butylsulfonyl(2-methylpropyl)amino]acetic acid
CID 63689160
2-[2-methylpropyl(prop-2-enylsulfonyl)amino]acetic acid
CID 79673279
2-[ethyl(propylsulfonyl)amino]acetic acid
CID 61011722
2-[cyclopropylsulfonyl(2-methylpropyl)amino]acetic acid
CID 64552825
2-[bis(3-methylbutyl)sulfamoyl]acetic acid
CID 60950660
3-[2-(diethylamino)ethyl-(2-methylpropyl)sulfamoyl]propanoic acid
CID 60950529
2-[(2-ethoxy-2-oxoethyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 63064138

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid (CID 63858018) is 2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid is CC(C)CCS(=O)(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid?
The InChIKey is ZNTODQKLTZLTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-7(2)3-4-17(15,16)10(5-8(11)12)6-9(13)14/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid?
2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid has a molecular weight of 267.30 g/mol, XLogP of -0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(3-methylbutylsulfonyl)amino]acetic acid is sourced from PubChem (CID 63858018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).