ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate

C19H39NO11P2 — CID 134846703

IUPACethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@H](OP(=O)(OCC)OCC)C(C)(C)COP(=O)(OCC)OCC
InChIInChI=1S/C19H39NO11P2/c1-8-25-16(21)13-14-20-18(22)17(31-33(24,28-11-4)29-12-5)19(6,7)15-30-32(23,26-9-2)27-10-3/h17H,8-15H2,1-7H3,(H,20,22)/t17-/m0/s1
InChIKeyLSQHQWRPSYTYKQ-KRWDZBQOSA-N
MW519.47 g/mol
LogP3.85
Rot. Bonds19

About ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate

ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate (PubChem CID 134846703) has the molecular formula C19H39NO11P2 and a molecular weight of 519.47 g/mol. Its IUPAC name is ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate
PubChem CID134846703
Molecular FormulaC19H39NO11P2
Molecular Weight519.47 g/mol
Exact Mass519.20
IUPAC Nameethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@H](OP(=O)(OCC)OCC)C(C)(C)COP(=O)(OCC)OCC
InChIInChI=1S/C19H39NO11P2/c1-8-25-16(21)13-14-20-18(22)17(31-33(24,28-11-4)29-12-5)19(6,7)15-30-32(23,26-9-2)27-10-3/h17H,8-15H2,1-7H3,(H,20,22)/t17-/m0/s1
InChIKeyLSQHQWRPSYTYKQ-KRWDZBQOSA-N
XLogP3.85
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate (CID 134846703) is ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate is CCOC(=O)CCNC(=O)[C@H](OP(=O)(OCC)OCC)C(C)(C)COP(=O)(OCC)OCC.
What is the InChIKey of ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate?
The InChIKey is LSQHQWRPSYTYKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H39NO11P2/c1-8-25-16(21)13-14-20-18(22)17(31-33(24,28-11-4)29-12-5)19(6,7)15-30-32(23,26-9-2)27-10-3/h17H,8-15H2,1-7H3,(H,20,22)/t17-/m0/s1.
What are the key properties of ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate?
ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate has a molecular weight of 519.47 g/mol, XLogP of 3.85, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-2,4-bis(diethoxyphosphoryloxy)-3,3-dimethylbutanoyl]amino]propanoate is sourced from PubChem (CID 134846703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).