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

C18H33N3O8P+ — CID 137360284

IUPAC(2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)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)OCCN2CCCC2)O1)C(=O)O
InChIInChI=1S/C18H32N3O8P/c1-13(17(24)25)20-30(26)28-12-18(2,3)15(29-30)16(23)19-7-6-14(22)27-11-10-21-8-4-5-9-21/h13,15,20,26H,4-12H2,1-3H3,(H-,19,23,24,25)/p+1/t13-,15-,30?/m0/s1
InChIKeyHBZFKNNLBROLHM-IVQJTNLTSA-O
MW450.45 g/mol
LogP0.31
Rot. Bonds10

About (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)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-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid (PubChem CID 137360284) has the molecular formula C18H33N3O8P+ and a molecular weight of 450.45 g/mol. Its IUPAC name is (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)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-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid
PubChem CID137360284
Molecular FormulaC18H33N3O8P+
Molecular Weight450.45 g/mol
Exact Mass450.20
IUPAC Name(2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)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)OCCN2CCCC2)O1)C(=O)O
InChIInChI=1S/C18H32N3O8P/c1-13(17(24)25)20-30(26)28-12-18(2,3)15(29-30)16(23)19-7-6-14(22)27-11-10-21-8-4-5-9-21/h13,15,20,26H,4-12H2,1-3H3,(H-,19,23,24,25)/p+1/t13-,15-,30?/m0/s1
InChIKeyHBZFKNNLBROLHM-IVQJTNLTSA-O
XLogP0.31
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(2-pyrrolidin-1-ylethoxy)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-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid (CID 137360284) is (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)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-(2-pyrrolidin-1-ylethoxy)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-(2-pyrrolidin-1-ylethoxy)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)OCCN2CCCC2)O1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid?
The InChIKey is HBZFKNNLBROLHM-IVQJTNLTSA-O. The full InChI is InChI=1S/C18H32N3O8P/c1-13(17(24)25)20-30(26)28-12-18(2,3)15(29-30)16(23)19-7-6-14(22)27-11-10-21-8-4-5-9-21/h13,15,20,26H,4-12H2,1-3H3,(H-,19,23,24,25)/p+1/t13-,15-,30?/m0/s1.
What are the key properties of (2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)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-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid has a molecular weight of 450.45 g/mol, XLogP of 0.31, 10 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-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid is sourced from PubChem (CID 137360284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).