2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid

C13H16N4O3S — CID 39175337

IUPAC2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid
SMILESCc1cc2c(NCC(=O)NC(C)(C)C(=O)O)ncnc2s1
InChIInChI=1S/C13H16N4O3S/c1-7-4-8-10(15-6-16-11(8)21-7)14-5-9(18)17-13(2,3)12(19)20/h4,6H,5H2,1-3H3,(H,17,18)(H,19,20)(H,14,15,16)
InChIKeyCGLYSGSPLWZGNV-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.39
Rot. Bonds5

About 2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid

2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid (PubChem CID 39175337) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid
PubChem CID39175337
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid
SMILESCc1cc2c(NCC(=O)NC(C)(C)C(=O)O)ncnc2s1
InChIInChI=1S/C13H16N4O3S/c1-7-4-8-10(15-6-16-11(8)21-7)14-5-9(18)17-13(2,3)12(19)20/h4,6H,5H2,1-3H3,(H,17,18)(H,19,20)(H,14,15,16)
InChIKeyCGLYSGSPLWZGNV-UHFFFAOYSA-N
XLogP1.39
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid (CID 39175337) is 2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid is Cc1cc2c(NCC(=O)NC(C)(C)C(=O)O)ncnc2s1.
What is the InChIKey of 2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid?
The InChIKey is CGLYSGSPLWZGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-7-4-8-10(15-6-16-11(8)21-7)14-5-9(18)17-13(2,3)12(19)20/h4,6H,5H2,1-3H3,(H,17,18)(H,19,20)(H,14,15,16).
What are the key properties of 2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid?
2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 39175337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).