ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate

C13H24NO8P — CID 134846946

IUPACethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@H](O)C(C)(C)COP1(=O)OCCO1
InChIInChI=1S/C13H24NO8P/c1-4-19-10(15)5-6-14-12(17)11(16)13(2,3)9-22-23(18)20-7-8-21-23/h11,16H,4-9H2,1-3H3,(H,14,17)/t11-/m0/s1
InChIKeyWMNASYSISMTYFV-NSHDSACASA-N
MW353.31 g/mol
LogP0.61
Rot. Bonds9

About ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate

ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate (PubChem CID 134846946) has the molecular formula C13H24NO8P and a molecular weight of 353.31 g/mol. Its IUPAC name is ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate
PubChem CID134846946
Molecular FormulaC13H24NO8P
Molecular Weight353.31 g/mol
Exact Mass353.12
IUPAC Nameethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@H](O)C(C)(C)COP1(=O)OCCO1
InChIInChI=1S/C13H24NO8P/c1-4-19-10(15)5-6-14-12(17)11(16)13(2,3)9-22-23(18)20-7-8-21-23/h11,16H,4-9H2,1-3H3,(H,14,17)/t11-/m0/s1
InChIKeyWMNASYSISMTYFV-NSHDSACASA-N
XLogP0.61
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate (CID 134846946) is ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate is CCOC(=O)CCNC(=O)[C@H](O)C(C)(C)COP1(=O)OCCO1.
What is the InChIKey of ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate?
The InChIKey is WMNASYSISMTYFV-NSHDSACASA-N. The full InChI is InChI=1S/C13H24NO8P/c1-4-19-10(15)5-6-14-12(17)11(16)13(2,3)9-22-23(18)20-7-8-21-23/h11,16H,4-9H2,1-3H3,(H,14,17)/t11-/m0/s1.
What are the key properties of ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate?
ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate has a molecular weight of 353.31 g/mol, XLogP of 0.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-[(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)oxy]butanoyl]amino]propanoate is sourced from PubChem (CID 134846946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).