2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid

C12H19N3O2S — CID 106807473

IUPAC2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
SMILESCCC(N)(CCCSc1nccc(C)n1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-3-12(13,10(16)17)6-4-8-18-11-14-7-5-9(2)15-11/h5,7H,3-4,6,8,13H2,1-2H3,(H,16,17)
InChIKeyCTFMMQQVJLQCCG-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.85
Rot. Bonds7

About 2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid

2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid (PubChem CID 106807473) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid.

Molecular Properties

Compound Name2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
PubChem CID106807473
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
SMILESCCC(N)(CCCSc1nccc(C)n1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-3-12(13,10(16)17)6-4-8-18-11-14-7-5-9(2)15-11/h5,7H,3-4,6,8,13H2,1-2H3,(H,16,17)
InChIKeyCTFMMQQVJLQCCG-UHFFFAOYSA-N
XLogP1.85
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
CID 106807470
2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
CID 106714473
methyl 2-amino-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoate
CID 62268222
4-methyl-2-[5-(4-methylpyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine
CID 166190130
2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
CID 62268221
2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanenitrile
CID 65257502
2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid
CID 115000344
3-(4-methylpyrimidin-2-yl)sulfanylpropanehydrazide
CID 63582535
2-(6-chlorohexylsulfanyl)-4-methylpyrimidine
CID 62268363
2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanamide
CID 62267517
2-amino-2-ethyl-5-quinazolin-4-ylsulfanylpentanoic acid
CID 106807429
2-(methylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanamide
CID 63034714

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid?
The IUPAC name of 2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid (CID 106807473) is 2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid.
What is the SMILES notation for 2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid?
The canonical SMILES for 2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid is CCC(N)(CCCSc1nccc(C)n1)C(=O)O.
What is the InChIKey of 2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid?
The InChIKey is CTFMMQQVJLQCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-12(13,10(16)17)6-4-8-18-11-14-7-5-9(2)15-11/h5,7H,3-4,6,8,13H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid?
2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid is sourced from PubChem (CID 106807473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).