2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride

C13H26ClNO4S — CID 175223160

IUPAC2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride
SMILESCC(C)(C)C(SCC(=O)O)C(N)(C(=O)O)C(C)(C)C.Cl
InChIInChI=1S/C13H25NO4S.ClH/c1-11(2,3)9(19-7-8(15)16)13(14,10(17)18)12(4,5)6;/h9H,7,14H2,1-6H3,(H,15,16)(H,17,18);1H
InChIKeyWBKSNBHQYFNUBD-UHFFFAOYSA-N
MW327.87 g/mol
LogP2.47
Rot. Bonds5

About 2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride

2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride (PubChem CID 175223160) has the molecular formula C13H26ClNO4S and a molecular weight of 327.87 g/mol. Its IUPAC name is 2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride
PubChem CID175223160
Molecular FormulaC13H26ClNO4S
Molecular Weight327.87 g/mol
Exact Mass327.13
IUPAC Name2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride
SMILESCC(C)(C)C(SCC(=O)O)C(N)(C(=O)O)C(C)(C)C.Cl
InChIInChI=1S/C13H25NO4S.ClH/c1-11(2,3)9(19-7-8(15)16)13(14,10(17)18)12(4,5)6;/h9H,7,14H2,1-6H3,(H,15,16)(H,17,18);1H
InChIKeyWBKSNBHQYFNUBD-UHFFFAOYSA-N
XLogP2.47
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.87
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride?
The IUPAC name of 2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride (CID 175223160) is 2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride?
The canonical SMILES for 2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride is CC(C)(C)C(SCC(=O)O)C(N)(C(=O)O)C(C)(C)C.Cl.
What is the InChIKey of 2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride?
The InChIKey is WBKSNBHQYFNUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S.ClH/c1-11(2,3)9(19-7-8(15)16)13(14,10(17)18)12(4,5)6;/h9H,7,14H2,1-6H3,(H,15,16)(H,17,18);1H.
What are the key properties of 2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride?
2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride has a molecular weight of 327.87 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-tert-butyl-3-(carboxymethylsulfanyl)-4,4-dimethylpentanoic acid;hydrochloride is sourced from PubChem (CID 175223160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).