methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate

C14H25N3O4S — CID 78328925

IUPACmethyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSC1NC(=O)CC(C)N1
InChIInChI=1S/C14H25N3O4S/c1-8(2)5-10(13(20)21-4)16-12(19)7-22-14-15-9(3)6-11(18)17-14/h8-10,14-15H,5-7H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyUUERFAJDJAYNOC-UHFFFAOYSA-N
MW331.44 g/mol
LogP0.21
Rot. Bonds7

About methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate

methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate (PubChem CID 78328925) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate
PubChem CID78328925
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC Namemethyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSC1NC(=O)CC(C)N1
InChIInChI=1S/C14H25N3O4S/c1-8(2)5-10(13(20)21-4)16-12(19)7-22-14-15-9(3)6-11(18)17-14/h8-10,14-15H,5-7H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyUUERFAJDJAYNOC-UHFFFAOYSA-N
XLogP0.21
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate (CID 78328925) is methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)CSC1NC(=O)CC(C)N1.
What is the InChIKey of methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate?
The InChIKey is UUERFAJDJAYNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4S/c1-8(2)5-10(13(20)21-4)16-12(19)7-22-14-15-9(3)6-11(18)17-14/h8-10,14-15H,5-7H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate?
methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate has a molecular weight of 331.44 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]acetyl]amino]pentanoate is sourced from PubChem (CID 78328925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).