ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate

C17H34NO8P — CID 132575607

IUPACethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C17H34NO8P/c1-8-23-14(19)9-10-18-16(21)15(20)17(6,7)11-24-27(22,25-12(2)3)26-13(4)5/h12-13,15,20H,8-11H2,1-7H3,(H,18,21)/t15-/m0/s1
InChIKeyWFDBHXHXNPEZNJ-HNNXBMFYSA-N
MW411.43 g/mol
LogP2.42
Rot. Bonds13

About ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate

ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate (PubChem CID 132575607) has the molecular formula C17H34NO8P and a molecular weight of 411.43 g/mol. Its IUPAC name is ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate
PubChem CID132575607
Molecular FormulaC17H34NO8P
Molecular Weight411.43 g/mol
Exact Mass411.20
IUPAC Nameethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C17H34NO8P/c1-8-23-14(19)9-10-18-16(21)15(20)17(6,7)11-24-27(22,25-12(2)3)26-13(4)5/h12-13,15,20H,8-11H2,1-7H3,(H,18,21)/t15-/m0/s1
InChIKeyWFDBHXHXNPEZNJ-HNNXBMFYSA-N
XLogP2.42
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.42
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)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate (CID 132575607) is ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate is CCOC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The InChIKey is WFDBHXHXNPEZNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H34NO8P/c1-8-23-14(19)9-10-18-16(21)15(20)17(6,7)11-24-27(22,25-12(2)3)26-13(4)5/h12-13,15,20H,8-11H2,1-7H3,(H,18,21)/t15-/m0/s1.
What are the key properties of ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate?
ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate has a molecular weight of 411.43 g/mol, XLogP of 2.42, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-4-di(propan-2-yloxy)phosphoryloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate is sourced from PubChem (CID 132575607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).