5-amino-4-methyl-4-sulfanylpentanoic acid

C6H13NO2S — CID 21447959

IUPAC5-amino-4-methyl-4-sulfanylpentanoic acid
SMILESCC(S)(CN)CCC(=O)O
InChIInChI=1S/C6H13NO2S/c1-6(10,4-7)3-2-5(8)9/h10H,2-4,7H2,1H3,(H,8,9)
InChIKeyRTTRDZNQXANYLG-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.50
Rot. Bonds4

About 5-amino-4-methyl-4-sulfanylpentanoic acid

5-amino-4-methyl-4-sulfanylpentanoic acid (PubChem CID 21447959) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is 5-amino-4-methyl-4-sulfanylpentanoic acid.

Molecular Properties

Compound Name5-amino-4-methyl-4-sulfanylpentanoic acid
PubChem CID21447959
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name5-amino-4-methyl-4-sulfanylpentanoic acid
SMILESCC(S)(CN)CCC(=O)O
InChIInChI=1S/C6H13NO2S/c1-6(10,4-7)3-2-5(8)9/h10H,2-4,7H2,1H3,(H,8,9)
InChIKeyRTTRDZNQXANYLG-UHFFFAOYSA-N
XLogP0.50
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-methylpentanoic acid
CID 158438218
5-(3-amino-2,2-dimethylpropoxy)-4,4-dimethylpentanoic acid
CID 169158624
6-amino-5,5-dimethylhexanoic acid;hydrochloride
CID 175554592
4-(3-amino-2,2-dimethylpropyl)sulfanyl-4-methylpentanoic acid
CID 155297539
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
6,6-bis(sulfanyl)heptanoic acid
CID 91355522
5-amino-4-(2-hydroxyethoxy)-4-methylpentanoic acid
CID 165493841
4,4-diaminoheptanedioic acid
CID 158684867
6-amino-4,4,6-trimethylheptanoic acid
CID 137482851
4,4-dimethylhexanoic acid
CID 12563914
5-(aminomethyl)-4,4-dimethylheptanoic acid
CID 87933136

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methyl-4-sulfanylpentanoic acid?
The IUPAC name of 5-amino-4-methyl-4-sulfanylpentanoic acid (CID 21447959) is 5-amino-4-methyl-4-sulfanylpentanoic acid.
What is the SMILES notation for 5-amino-4-methyl-4-sulfanylpentanoic acid?
The canonical SMILES for 5-amino-4-methyl-4-sulfanylpentanoic acid is CC(S)(CN)CCC(=O)O.
What is the InChIKey of 5-amino-4-methyl-4-sulfanylpentanoic acid?
The InChIKey is RTTRDZNQXANYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-6(10,4-7)3-2-5(8)9/h10H,2-4,7H2,1H3,(H,8,9).
What are the key properties of 5-amino-4-methyl-4-sulfanylpentanoic acid?
5-amino-4-methyl-4-sulfanylpentanoic acid has a molecular weight of 163.24 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methyl-4-sulfanylpentanoic acid is sourced from PubChem (CID 21447959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).