(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid

C14H19N3O2S — CID 7456431

IUPAC(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCc1nc(N[C@H](C(=O)O)C(C)C)c2c(C)c(C)sc2n1
InChIInChI=1S/C14H19N3O2S/c1-6(2)11(14(18)19)17-12-10-7(3)8(4)20-13(10)16-9(5)15-12/h6,11H,1-5H3,(H,18,19)(H,15,16,17)/t11-/m0/s1
InChIKeyVJQYMYVEUPJKOC-NSHDSACASA-N
MW293.39 g/mol
LogP3.14
Rot. Bonds4

About (2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid

(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid (PubChem CID 7456431) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
PubChem CID7456431
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCc1nc(N[C@H](C(=O)O)C(C)C)c2c(C)c(C)sc2n1
InChIInChI=1S/C14H19N3O2S/c1-6(2)11(14(18)19)17-12-10-7(3)8(4)20-13(10)16-9(5)15-12/h6,11H,1-5H3,(H,18,19)(H,15,16,17)/t11-/m0/s1
InChIKeyVJQYMYVEUPJKOC-NSHDSACASA-N
XLogP3.14
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoate
CID 7456433
(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 1076131
2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid
CID 91965606
methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133388152
2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid
CID 91964721
2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 122058347
N-(3-methylbutyl)-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39085132
N-[(2S)-3-methylbutan-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680321
4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
CID 28844051
1-piperidin-1-yl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39082060
2-[(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanamide
CID 133492838
methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 18775686

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid (CID 7456431) is (2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid is Cc1nc(N[C@H](C(=O)O)C(C)C)c2c(C)c(C)sc2n1.
What is the InChIKey of (2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is VJQYMYVEUPJKOC-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-6(2)11(14(18)19)17-12-10-7(3)8(4)20-13(10)16-9(5)15-12/h6,11H,1-5H3,(H,18,19)(H,15,16,17)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 7456431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).