[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate

C19H33N2O10P — CID 129218382

IUPAC[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)[C@H](CC(C)C)NC(C)=O)OCC1(C)C
InChIInChI=1S/C19H33N2O10P/c1-12(2)9-14(21-13(3)22)18(25)28-11-30-32(26)29-10-19(4,5)16(31-32)17(24)20-8-7-15(23)27-6/h12,14,16H,7-11H2,1-6H3,(H,20,24)(H,21,22)/t14-,16-,32?/m0/s1
InChIKeyTVISTEZPJFWJBD-KZDHSASYSA-N
MW480.45 g/mol
LogP1.28
Rot. Bonds11

About [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate (PubChem CID 129218382) has the molecular formula C19H33N2O10P and a molecular weight of 480.45 g/mol. Its IUPAC name is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate.

Molecular Properties

Compound Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate
PubChem CID129218382
Molecular FormulaC19H33N2O10P
Molecular Weight480.45 g/mol
Exact Mass480.19
IUPAC Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)[C@H](CC(C)C)NC(C)=O)OCC1(C)C
InChIInChI=1S/C19H33N2O10P/c1-12(2)9-14(21-13(3)22)18(25)28-11-30-32(26)29-10-19(4,5)16(31-32)17(24)20-8-7-15(23)27-6/h12,14,16H,7-11H2,1-6H3,(H,20,24)(H,21,22)/t14-,16-,32?/m0/s1
InChIKeyTVISTEZPJFWJBD-KZDHSASYSA-N
XLogP1.28
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate 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
[(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)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218356
[(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
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2-ethylbutanoate
CID 129226820
[(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
2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate
CID 168301724
[(4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218176
[(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218177

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate?
The IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate (CID 129218382) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate.
What is the SMILES notation for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate?
The canonical SMILES for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)[C@H](CC(C)C)NC(C)=O)OCC1(C)C.
What is the InChIKey of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate?
The InChIKey is TVISTEZPJFWJBD-KZDHSASYSA-N. The full InChI is InChI=1S/C19H33N2O10P/c1-12(2)9-14(21-13(3)22)18(25)28-11-30-32(26)29-10-19(4,5)16(31-32)17(24)20-8-7-15(23)27-6/h12,14,16H,7-11H2,1-6H3,(H,20,24)(H,21,22)/t14-,16-,32?/m0/s1.
What are the key properties of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate?
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate has a molecular weight of 480.45 g/mol, XLogP of 1.28, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl (2S)-2-acetamido-4-methylpentanoate is sourced from PubChem (CID 129218382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).