propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate

C20H25N2O6P — CID 168931450

IUPACpropan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate
SMILESCc1ncc(COP(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)c(C=O)c1O
InChIInChI=1S/C20H25N2O6P/c1-13(2)27-20(25)15(4)22-29(28-17-8-6-5-7-9-17)26-12-16-10-21-14(3)19(24)18(16)11-23/h5-11,13,15,22,24H,12H2,1-4H3/t15-,29?/m1/s1
InChIKeyZUMPVGSKHLOVFO-YHVXIASJSA-N
MW420.40 g/mol
LogP3.66
Rot. Bonds10

About propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate

propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate (PubChem CID 168931450) has the molecular formula C20H25N2O6P and a molecular weight of 420.40 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate
PubChem CID168931450
Molecular FormulaC20H25N2O6P
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Namepropan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate
SMILESCc1ncc(COP(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)c(C=O)c1O
InChIInChI=1S/C20H25N2O6P/c1-13(2)27-20(25)15(4)22-29(28-17-8-6-5-7-9-17)26-12-16-10-21-14(3)19(24)18(16)11-23/h5-11,13,15,22,24H,12H2,1-4H3/t15-,29?/m1/s1
InChIKeyZUMPVGSKHLOVFO-YHVXIASJSA-N
XLogP3.66
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate (CID 168931450) is propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate is Cc1ncc(COP(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)c(C=O)c1O.
What is the InChIKey of propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate?
The InChIKey is ZUMPVGSKHLOVFO-YHVXIASJSA-N. The full InChI is InChI=1S/C20H25N2O6P/c1-13(2)27-20(25)15(4)22-29(28-17-8-6-5-7-9-17)26-12-16-10-21-14(3)19(24)18(16)11-23/h5-11,13,15,22,24H,12H2,1-4H3/t15-,29?/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate?
propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate has a molecular weight of 420.40 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 168931450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).