methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate

C18H33N4O8P — CID 129227105

IUPACmethyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
SMILESCOC(=O)[C@H](C)N[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCC2CN(C)CN2)O1
InChIInChI=1S/C18H33N4O8P/c1-12(17(25)27-5)21-31(26)29-10-18(2,3)15(30-31)16(24)19-7-6-14(23)28-9-13-8-22(4)11-20-13/h12-13,15,20H,6-11H2,1-5H3,(H,19,24)(H,21,26)/t12-,13?,15-,31+/m0/s1
InChIKeyWURBKMIIXCYXQE-VWNLMEANSA-N
MW464.46 g/mol
LogP-0.40
Rot. Bonds9

About methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate

methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (PubChem CID 129227105) has the molecular formula C18H33N4O8P and a molecular weight of 464.46 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
PubChem CID129227105
Molecular FormulaC18H33N4O8P
Molecular Weight464.46 g/mol
Exact Mass464.20
IUPAC Namemethyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
SMILESCOC(=O)[C@H](C)N[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCC2CN(C)CN2)O1
InChIInChI=1S/C18H33N4O8P/c1-12(17(25)27-5)21-31(26)29-10-18(2,3)15(30-31)16(24)19-7-6-14(23)28-9-13-8-22(4)11-20-13/h12-13,15,20H,6-11H2,1-5H3,(H,19,24)(H,21,26)/t12-,13?,15-,31+/m0/s1
InChIKeyWURBKMIIXCYXQE-VWNLMEANSA-N
XLogP-0.40
TPSA144.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

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
[[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]amino]methyl 2,2-dimethylpropanoate
CID 129226720
2-morpholin-4-ylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226830
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(2-pyrrolidin-1-ylethylamino)-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129227052
methyl 3-[[(4R)-2-[(3R)-3-amino-4-[(3-methoxy-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutoxy]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129227070
methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129227104
(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]propanoic acid
CID 137360281
(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
2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 137360286
oxolan-3-yl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 137360578
oxolan-3-yl 2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 137360582

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (CID 129227105) is methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is COC(=O)[C@H](C)N[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCC2CN(C)CN2)O1.
What is the InChIKey of methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?
The InChIKey is WURBKMIIXCYXQE-VWNLMEANSA-N. The full InChI is InChI=1S/C18H33N4O8P/c1-12(17(25)27-5)21-31(26)29-10-18(2,3)15(30-31)16(24)19-7-6-14(23)28-9-13-8-22(4)11-20-13/h12-13,15,20H,6-11H2,1-5H3,(H,19,24)(H,21,26)/t12-,13?,15-,31+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?
methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate has a molecular weight of 464.46 g/mol, XLogP of -0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,4R)-5,5-dimethyl-4-[[3-[(1-methylimidazolidin-4-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is sourced from PubChem (CID 129227105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).