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

C18H32N3O9P — CID 129227104

IUPACmethyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCC2CC(C)ON2)O1
InChIInChI=1S/C18H32N3O9P/c1-11-8-13(20-29-11)9-27-14(22)6-7-19-16(23)15-18(3,4)10-28-31(25,30-15)21-12(2)17(24)26-5/h11-13,15,20H,6-10H2,1-5H3,(H,19,23)(H,21,25)/t11?,12-,13?,15-,31?/m0/s1
InChIKeyCXLKMSBQWCIDMM-ZBAYOYKGSA-N
MW465.44 g/mol
LogP0.42
Rot. Bonds9

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

methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (PubChem CID 129227104) has the molecular formula C18H32N3O9P and a molecular weight of 465.44 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
PubChem CID129227104
Molecular FormulaC18H32N3O9P
Molecular Weight465.44 g/mol
Exact Mass465.19
IUPAC Namemethyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCC2CC(C)ON2)O1
InChIInChI=1S/C18H32N3O9P/c1-11-8-13(20-29-11)9-27-14(22)6-7-19-16(23)15-18(3,4)10-28-31(25,30-15)21-12(2)17(24)26-5/h11-13,15,20H,6-10H2,1-5H3,(H,19,23)(H,21,25)/t11?,12-,13?,15-,31?/m0/s1
InChIKeyCXLKMSBQWCIDMM-ZBAYOYKGSA-N
XLogP0.42
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-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-[[(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
[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218292
[(2S,4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(5-oxopyrrolidin-2-yl)methoxy]propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218294
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
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
methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226677
[[(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
methyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]-3-methylbutanoate
CID 129226827
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
[(2S,4R)-5,5-dimethyl-2-oxo-4-[(3-oxo-3-pyrrolidin-3-yloxypropyl)carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129227078
methyl (2S)-2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoate
CID 129227112

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate (CID 129227104) is methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is COC(=O)[C@H](C)NP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCC2CC(C)ON2)O1.
What is the InChIKey of methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?
The InChIKey is CXLKMSBQWCIDMM-ZBAYOYKGSA-N. The full InChI is InChI=1S/C18H32N3O9P/c1-11-8-13(20-29-11)9-27-14(22)6-7-19-16(23)15-18(3,4)10-28-31(25,30-15)21-12(2)17(24)26-5/h11-13,15,20H,6-10H2,1-5H3,(H,19,23)(H,21,25)/t11?,12-,13?,15-,31?/m0/s1.
What are the key properties of methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate?
methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate has a molecular weight of 465.44 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(5-methyl-1,2-oxazolidin-3-yl)methoxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate is sourced from PubChem (CID 129227104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).