2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid

C16H24N2O2S — CID 102925774

IUPAC2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
SMILESCc1cc(C)nc(SCCCC(C)(NC2CC2)C(=O)O)c1
InChIInChI=1S/C16H24N2O2S/c1-11-9-12(2)17-14(10-11)21-8-4-7-16(3,15(19)20)18-13-5-6-13/h9-10,13,18H,4-8H2,1-3H3,(H,19,20)
InChIKeyMQZAYAGBBVMMEA-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.17
Rot. Bonds8

About 2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid

2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid (PubChem CID 102925774) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
PubChem CID102925774
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
SMILESCc1cc(C)nc(SCCCC(C)(NC2CC2)C(=O)O)c1
InChIInChI=1S/C16H24N2O2S/c1-11-9-12(2)17-14(10-11)21-8-4-7-16(3,15(19)20)18-13-5-6-13/h9-10,13,18H,4-8H2,1-3H3,(H,19,20)
InChIKeyMQZAYAGBBVMMEA-UHFFFAOYSA-N
XLogP3.17
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanamide
CID 102925766
2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
CID 62268221
methyl 2-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylbutanoate
CID 102925738
5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]pentanoic acid
CID 102924386
2-(cyclopropylamino)-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid
CID 62403424
2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoic acid
CID 106924995
2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol
CID 102926705
5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine
CID 102925316
2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanamide
CID 63696970
ethyl 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoate
CID 63381711
ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate
CID 102925731
6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)hexanoic acid
CID 62304306

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid?
The IUPAC name of 2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid (CID 102925774) is 2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid is Cc1cc(C)nc(SCCCC(C)(NC2CC2)C(=O)O)c1.
What is the InChIKey of 2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid?
The InChIKey is MQZAYAGBBVMMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11-9-12(2)17-14(10-11)21-8-4-7-16(3,15(19)20)18-13-5-6-13/h9-10,13,18H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid?
2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid has a molecular weight of 308.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentanoic acid is sourced from PubChem (CID 102925774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).