2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid

C12H20N4O3S — CID 62882637

IUPAC2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCn1c(SCCCC(C)(NC2CC2)C(=O)O)n[nH]c1=O
InChIInChI=1S/C12H20N4O3S/c1-12(9(17)18,13-8-4-5-8)6-3-7-20-11-15-14-10(19)16(11)2/h8,13H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyAPHRLBINUQYOQH-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.58
Rot. Bonds8

About 2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid

2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (PubChem CID 62882637) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
PubChem CID62882637
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCn1c(SCCCC(C)(NC2CC2)C(=O)O)n[nH]c1=O
InChIInChI=1S/C12H20N4O3S/c1-12(9(17)18,13-8-4-5-8)6-3-7-20-11-15-14-10(19)16(11)2/h8,13H,3-7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyAPHRLBINUQYOQH-UHFFFAOYSA-N
XLogP0.58
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (CID 62882637) is 2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is Cn1c(SCCCC(C)(NC2CC2)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The InChIKey is APHRLBINUQYOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-12(9(17)18,13-8-4-5-8)6-3-7-20-11-15-14-10(19)16(11)2/h8,13H,3-7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 62882637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).