2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid

C18H32N3O8P — CID 137360286

IUPAC2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
SMILESCC(NP1(=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/h13,15H,4-12H2,1-3H3,(H,19,23)(H,20,26)(H,24,25)/t13?,15-,30?/m0/s1
InChIKeyZNOIJJPWONCYJJ-YITTVUJSSA-N
MW449.44 g/mol
LogP0.74
Rot. Bonds10

About 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid

2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid (PubChem CID 137360286) has the molecular formula C18H32N3O8P and a molecular weight of 449.44 g/mol. Its IUPAC name is 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
PubChem CID137360286
Molecular FormulaC18H32N3O8P
Molecular Weight449.44 g/mol
Exact Mass449.19
IUPAC Name2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
SMILESCC(NP1(=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/h13,15H,4-12H2,1-3H3,(H,19,23)(H,20,26)(H,24,25)/t13?,15-,30?/m0/s1
InChIKeyZNOIJJPWONCYJJ-YITTVUJSSA-N
XLogP0.74
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?
The IUPAC name of 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid (CID 137360286) is 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid is CC(NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCCN2CCCC2)O1)C(=O)O.
What is the InChIKey of 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?
The InChIKey is ZNOIJJPWONCYJJ-YITTVUJSSA-N. 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/h13,15H,4-12H2,1-3H3,(H,19,23)(H,20,26)(H,24,25)/t13?,15-,30?/m0/s1.
What are the key properties of 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid?
2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid has a molecular weight of 449.44 g/mol, XLogP of 0.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid is sourced from PubChem (CID 137360286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).