3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid

C18H28N4O6 — CID 24751135

IUPAC3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cn([C@@H]2C[C@H](CNC(=O)OC(C)(C)C)N(CCC(=O)O)C2)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O6/c1-11-9-22(16(26)20-15(11)25)13-7-12(21(10-13)6-5-14(23)24)8-19-17(27)28-18(2,3)4/h9,12-13H,5-8,10H2,1-4H3,(H,19,27)(H,23,24)(H,20,25,26)/t12-,13-/m1/s1
InChIKeyHUJYRSSBPUDSNF-CHWSQXEVSA-N
MW396.44 g/mol
LogP0.46
Rot. Bonds6

About 3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid

3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 24751135) has the molecular formula C18H28N4O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID24751135
Molecular FormulaC18H28N4O6
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cn([C@@H]2C[C@H](CNC(=O)OC(C)(C)C)N(CCC(=O)O)C2)c(=O)[nH]c1=O
InChIInChI=1S/C18H28N4O6/c1-11-9-22(16(26)20-15(11)25)13-7-12(21(10-13)6-5-14(23)24)8-19-17(27)28-18(2,3)4/h9,12-13H,5-8,10H2,1-4H3,(H,19,27)(H,23,24)(H,20,25,26)/t12-,13-/m1/s1
InChIKeyHUJYRSSBPUDSNF-CHWSQXEVSA-N
XLogP0.46
TPSA133.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid (CID 24751135) is 3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid is Cc1cn([C@@H]2C[C@H](CNC(=O)OC(C)(C)C)N(CCC(=O)O)C2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is HUJYRSSBPUDSNF-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H28N4O6/c1-11-9-22(16(26)20-15(11)25)13-7-12(21(10-13)6-5-14(23)24)8-19-17(27)28-18(2,3)4/h9,12-13H,5-8,10H2,1-4H3,(H,19,27)(H,23,24)(H,20,25,26)/t12-,13-/m1/s1.
What are the key properties of 3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid?
3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 396.44 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 24751135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).