methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate

C19H29N3O7 — CID 51360185

IUPACmethyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C19H29N3O7/c1-10(2)7-12(18(26)28-4)20-15(24)6-5-14-13(23)8-16(29-14)22-9-11(3)17(25)21-19(22)27/h9-10,12-14,16,23H,5-8H2,1-4H3,(H,20,24)(H,21,25,27)/t12-,13-,14+,16+/m0/s1
InChIKeyDJTSVRHKKQHSRS-TTZDDIAXSA-N
MW411.46 g/mol
LogP-0.02
Rot. Bonds8

About methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate

methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate (PubChem CID 51360185) has the molecular formula C19H29N3O7 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate
PubChem CID51360185
Molecular FormulaC19H29N3O7
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Namemethyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C19H29N3O7/c1-10(2)7-12(18(26)28-4)20-15(24)6-5-14-13(23)8-16(29-14)22-9-11(3)17(25)21-19(22)27/h9-10,12-14,16,23H,5-8H2,1-4H3,(H,20,24)(H,21,25,27)/t12-,13-,14+,16+/m0/s1
InChIKeyDJTSVRHKKQHSRS-TTZDDIAXSA-N
XLogP-0.02
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate (CID 51360185) is methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate?
The InChIKey is DJTSVRHKKQHSRS-TTZDDIAXSA-N. The full InChI is InChI=1S/C19H29N3O7/c1-10(2)7-12(18(26)28-4)20-15(24)6-5-14-13(23)8-16(29-14)22-9-11(3)17(25)21-19(22)27/h9-10,12-14,16,23H,5-8H2,1-4H3,(H,20,24)(H,21,25,27)/t12-,13-,14+,16+/m0/s1.
What are the key properties of methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate?
methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate has a molecular weight of 411.46 g/mol, XLogP of -0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate is sourced from PubChem (CID 51360185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).