pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate

C18H28N4O8P+ — CID 137359860

IUPACpyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@H](C)C(=O)OCc2cnccn2)OCC1(C)C
InChIInChI=1S/C18H27N4O8P/c1-12(17(25)28-10-13-9-19-7-8-20-13)22-31(26)29-11-18(2,3)15(30-31)16(24)21-6-5-14(23)27-4/h7-9,12,15,22,26H,5-6,10-11H2,1-4H3/p+1/t12-,15+,31?/m1/s1
InChIKeyHACGPXHJVJYODY-FTCBDPHISA-O
MW459.42 g/mol
LogP0.29
Rot. Bonds9

About pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate

pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate (PubChem CID 137359860) has the molecular formula C18H28N4O8P+ and a molecular weight of 459.42 g/mol. Its IUPAC name is pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate.

Molecular Properties

Compound Namepyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate
PubChem CID137359860
Molecular FormulaC18H28N4O8P+
Molecular Weight459.42 g/mol
Exact Mass459.16
IUPAC Namepyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@H](C)C(=O)OCc2cnccn2)OCC1(C)C
InChIInChI=1S/C18H27N4O8P/c1-12(17(25)28-10-13-9-19-7-8-20-13)22-31(26)29-11-18(2,3)15(30-31)16(24)21-6-5-14(23)27-4/h7-9,12,15,22,26H,5-6,10-11H2,1-4H3/p+1/t12-,15+,31?/m1/s1
InChIKeyHACGPXHJVJYODY-FTCBDPHISA-O
XLogP0.29
TPSA158.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate?
The IUPAC name of pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate (CID 137359860) is pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate.
What is the SMILES notation for pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate?
The canonical SMILES for pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@H](C)C(=O)OCc2cnccn2)OCC1(C)C.
What is the InChIKey of pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate?
The InChIKey is HACGPXHJVJYODY-FTCBDPHISA-O. The full InChI is InChI=1S/C18H27N4O8P/c1-12(17(25)28-10-13-9-19-7-8-20-13)22-31(26)29-11-18(2,3)15(30-31)16(24)21-6-5-14(23)27-4/h7-9,12,15,22,26H,5-6,10-11H2,1-4H3/p+1/t12-,15+,31?/m1/s1.
What are the key properties of pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate?
pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate has a molecular weight of 459.42 g/mol, XLogP of 0.29, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate is sourced from PubChem (CID 137359860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).