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

C14H25N2O8P — CID 129227112

IUPACmethyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(N[C@@H](C)C(=O)OC)OCC1(C)C
InChIInChI=1S/C14H25N2O8P/c1-9(13(19)22-5)16-25(20)23-8-14(2,3)11(24-25)12(18)15-7-6-10(17)21-4/h9,11H,6-8H2,1-5H3,(H,15,18)(H,16,20)/t9-,11-,25+/m0/s1
InChIKeyPMZJIXFEUGQFLK-CAOHOXQTSA-N
MW380.33 g/mol
LogP0.37
Rot. Bonds7

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

methyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (PubChem CID 129227112) has the molecular formula C14H25N2O8P and a molecular weight of 380.33 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
PubChem CID129227112
Molecular FormulaC14H25N2O8P
Molecular Weight380.33 g/mol
Exact Mass380.13
IUPAC Namemethyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(N[C@@H](C)C(=O)OC)OCC1(C)C
InChIInChI=1S/C14H25N2O8P/c1-9(13(19)22-5)16-25(20)23-8-14(2,3)11(24-25)12(18)15-7-6-10(17)21-4/h9,11H,6-8H2,1-5H3,(H,15,18)(H,16,20)/t9-,11-,25+/m0/s1
InChIKeyPMZJIXFEUGQFLK-CAOHOXQTSA-N
XLogP0.37
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218169
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl butanoate
CID 129218195
[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218273
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218336
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2-methylpropanoate
CID 129218419
[(2S,4R)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218446
3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129218840
methyl 3-[[(4R)-5,5-dimethyl-2-oxo-2-(propan-2-yloxycarbonyloxymethoxy)-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129227092
1-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2,2-dimethylpropanoate
CID 162667479
[(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 162670865
[(4R)-4-[(3-methoxy-3-oxo(1,2,3-13C3)propyl)carbamoyl]-5,5-dimethyl-2-(18O)oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 162672522
methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129226646

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (CID 129227112) is methyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(N[C@@H](C)C(=O)OC)OCC1(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?
The InChIKey is PMZJIXFEUGQFLK-CAOHOXQTSA-N. The full InChI is InChI=1S/C14H25N2O8P/c1-9(13(19)22-5)16-25(20)23-8-14(2,3)11(24-25)12(18)15-7-6-10(17)21-4/h9,11H,6-8H2,1-5H3,(H,15,18)(H,16,20)/t9-,11-,25+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?
methyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate has a molecular weight of 380.33 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is sourced from PubChem (CID 129227112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).