(2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid

C18H27N3O8P+ — CID 137359856

IUPAC(2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid
SMILESC[C@H](N[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCc2ccncc2)O1)C(=O)O
InChIInChI=1S/C18H26N3O8P/c1-12(17(24)25)21-30(26)28-11-18(2,3)15(29-30)16(23)20-9-6-14(22)27-10-13-4-7-19-8-5-13/h4-5,7-8,12,15,21,26H,6,9-11H2,1-3H3,(H-,20,23,24,25)/p+1/t12-,15-,30?/m0/s1
InChIKeyHVBZMENTXFPZSK-MIIVDCDUSA-O
MW444.40 g/mol
LogP0.81
Rot. Bonds9

About (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid

(2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid (PubChem CID 137359856) has the molecular formula C18H27N3O8P+ and a molecular weight of 444.40 g/mol. Its IUPAC name is (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid
PubChem CID137359856
Molecular FormulaC18H27N3O8P+
Molecular Weight444.40 g/mol
Exact Mass444.15
IUPAC Name(2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid
SMILESC[C@H](N[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCc2ccncc2)O1)C(=O)O
InChIInChI=1S/C18H26N3O8P/c1-12(17(24)25)21-30(26)28-11-18(2,3)15(29-30)16(23)20-9-6-14(22)27-10-13-4-7-19-8-5-13/h4-5,7-8,12,15,21,26H,6,9-11H2,1-3H3,(H-,20,23,24,25)/p+1/t12-,15-,30?/m0/s1
InChIKeyHVBZMENTXFPZSK-MIIVDCDUSA-O
XLogP0.81
TPSA156.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid (CID 137359856) is (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid is C[C@H](N[P+]1(O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCc2ccncc2)O1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid?
The InChIKey is HVBZMENTXFPZSK-MIIVDCDUSA-O. The full InChI is InChI=1S/C18H26N3O8P/c1-12(17(24)25)21-30(26)28-11-18(2,3)15(29-30)16(23)20-9-6-14(22)27-10-13-4-7-19-8-5-13/h4-5,7-8,12,15,21,26H,6,9-11H2,1-3H3,(H-,20,23,24,25)/p+1/t12-,15-,30?/m0/s1.
What are the key properties of (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid?
(2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid has a molecular weight of 444.40 g/mol, XLogP of 0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid is sourced from PubChem (CID 137359856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).