(2S)-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 137360281

IUPAC(2S)-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
SMILESC[C@H](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-IVQJTNLTSA-N
MW449.44 g/mol
LogP0.74
Rot. Bonds10

About (2S)-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

(2S)-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 137360281) has the molecular formula C18H32N3O8P and a molecular weight of 449.44 g/mol. Its IUPAC name is (2S)-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 Name(2S)-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 CID137360281
Molecular FormulaC18H32N3O8P
Molecular Weight449.44 g/mol
Exact Mass449.19
IUPAC Name(2S)-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
SMILESC[C@H](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-IVQJTNLTSA-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'}

Analyze (2S)-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 with MolForge

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Related Compounds

methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129227105
ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 132575607
[3-Carboxy-2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoyloxy]propyl]-trimethylazanium
CID 156962955
(2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 129218207
pyrrolidin-3-yl 3-[[(4R)-2-hydroxy-2-methoxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
CID 129218376
(2S)-2-[acetyl-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]amino]-4-methylpentanoic acid
CID 129218383
methyl (2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226480
piperazin-2-ylmethyl (2R)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226485
methyl (2S)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226641
2-ethylbutyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226643
3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129226649
3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129226653

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 137360281) is (2S)-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 (2S)-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 (2S)-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 C[C@H](NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCCN2CCCC2)O1)C(=O)O.
What is the InChIKey of (2S)-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-IVQJTNLTSA-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 (2S)-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?
(2S)-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 (2S)-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 137360281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).