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

C17H25N3O7 — CID 15332078

IUPAC3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid
SMILESCc1cn([C@H]2C[C@H](NC(=O)OC(C)(C)C)[C@@H](CCC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H25N3O7/c1-9-8-20(15(24)19-14(9)23)12-7-10(11(26-12)5-6-13(21)22)18-16(25)27-17(2,3)4/h8,10-12H,5-7H2,1-4H3,(H,18,25)(H,21,22)(H,19,23,24)/t10-,11+,12+/m0/s1
InChIKeyRBCUKYFZKNOTMS-QJPTWQEYSA-N
MW383.40 g/mol
LogP0.89
Rot. Bonds5

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

3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid (PubChem CID 15332078) has the molecular formula C17H25N3O7 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid
PubChem CID15332078
Molecular FormulaC17H25N3O7
Molecular Weight383.40 g/mol
Exact Mass383.17
IUPAC Name3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid
SMILESCc1cn([C@H]2C[C@H](NC(=O)OC(C)(C)C)[C@@H](CCC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H25N3O7/c1-9-8-20(15(24)19-14(9)23)12-7-10(11(26-12)5-6-13(21)22)18-16(25)27-17(2,3)4/h8,10-12H,5-7H2,1-4H3,(H,18,25)(H,21,22)(H,19,23,24)/t10-,11+,12+/m0/s1
InChIKeyRBCUKYFZKNOTMS-QJPTWQEYSA-N
XLogP0.89
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid (CID 15332078) is 3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid is Cc1cn([C@H]2C[C@H](NC(=O)OC(C)(C)C)[C@@H](CCC(=O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid?
The InChIKey is RBCUKYFZKNOTMS-QJPTWQEYSA-N. The full InChI is InChI=1S/C17H25N3O7/c1-9-8-20(15(24)19-14(9)23)12-7-10(11(26-12)5-6-13(21)22)18-16(25)27-17(2,3)4/h8,10-12H,5-7H2,1-4H3,(H,18,25)(H,21,22)(H,19,23,24)/t10-,11+,12+/m0/s1.
What are the key properties of 3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid?
3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid has a molecular weight of 383.40 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 15332078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).