2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid

C11H20N4O3S — CID 62883988

IUPAC2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
SMILESCCn1c(SCCCCC(C)(N)C(=O)O)n[nH]c1=O
InChIInChI=1S/C11H20N4O3S/c1-3-15-9(18)13-14-10(15)19-7-5-4-6-11(2,12)8(16)17/h3-7,12H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyFSHDKTMYGIQDBT-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.66
Rot. Bonds8

About 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid

2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid (PubChem CID 62883988) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid.

Molecular Properties

Compound Name2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
PubChem CID62883988
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
SMILESCCn1c(SCCCCC(C)(N)C(=O)O)n[nH]c1=O
InChIInChI=1S/C11H20N4O3S/c1-3-15-9(18)13-14-10(15)19-7-5-4-6-11(2,12)8(16)17/h3-7,12H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyFSHDKTMYGIQDBT-UHFFFAOYSA-N
XLogP0.66
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
CID 55129288
methyl 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoate
CID 62883637
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62882041
2-(ethylamino)-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883636
2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide
CID 62882219
2,2-dimethyl-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 65253430
3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 105343474
methyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 62884685
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 62882877
2-amino-2-cyclopropyl-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63919086
2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 55128675
2-ethyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 106807518

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid?
The IUPAC name of 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid (CID 62883988) is 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid.
What is the SMILES notation for 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid?
The canonical SMILES for 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid is CCn1c(SCCCCC(C)(N)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid?
The InChIKey is FSHDKTMYGIQDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-3-15-9(18)13-14-10(15)19-7-5-4-6-11(2,12)8(16)17/h3-7,12H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid?
2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid has a molecular weight of 288.37 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid is sourced from PubChem (CID 62883988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).