2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid

C13H21N3O3S — CID 136745640

IUPAC2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid
SMILESCCC(CCCSc1nc(C)cc(=O)[nH]1)(NC)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-4-13(14-3,11(18)19)6-5-7-20-12-15-9(2)8-10(17)16-12/h8,14H,4-7H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyHDHAAXFNGXWZKV-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.40
Rot. Bonds8

About 2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid

2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid (PubChem CID 136745640) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid
PubChem CID136745640
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid
SMILESCCC(CCCSc1nc(C)cc(=O)[nH]1)(NC)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-4-13(14-3,11(18)19)6-5-7-20-12-15-9(2)8-10(17)16-12/h8,14H,4-7H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyHDHAAXFNGXWZKV-UHFFFAOYSA-N
XLogP1.40
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid
CID 106807413
2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid
CID 106807340
2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
CID 106807442
2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135924675
2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile
CID 136980818
2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136871940
2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid
CID 62873921
2-ethyl-2-(ethylamino)-5-(4-methylpyrimidin-2-yl)sulfanylpentanoic acid
CID 106807470
2-ethyl-5-(1H-imidazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 114000936
4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135929207
2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136817545

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid?
The IUPAC name of 2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid (CID 136745640) is 2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid is CCC(CCCSc1nc(C)cc(=O)[nH]1)(NC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid?
The InChIKey is HDHAAXFNGXWZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-13(14-3,11(18)19)6-5-7-20-12-15-9(2)8-10(17)16-12/h8,14H,4-7H2,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid?
2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid has a molecular weight of 299.40 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 136745640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).