cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid

C17H29N2O4P — CID 68891174

IUPACcyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid
SMILESCOc1cc(CNC[C@H](O)CP(=O)(O)CC2CCCCC2)ccn1
InChIInChI=1S/C17H29N2O4P/c1-23-17-9-15(7-8-19-17)10-18-11-16(20)13-24(21,22)12-14-5-3-2-4-6-14/h7-9,14,16,18,20H,2-6,10-13H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyLMWPTMVDZCTXHO-INIZCTEOSA-N
MW356.40 g/mol
LogP2.39
Rot. Bonds9

About cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid

cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid (PubChem CID 68891174) has the molecular formula C17H29N2O4P and a molecular weight of 356.40 g/mol. Its IUPAC name is cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid.

Molecular Properties

Compound Namecyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid
PubChem CID68891174
Molecular FormulaC17H29N2O4P
Molecular Weight356.40 g/mol
Exact Mass356.19
IUPAC Namecyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid
SMILESCOc1cc(CNC[C@H](O)CP(=O)(O)CC2CCCCC2)ccn1
InChIInChI=1S/C17H29N2O4P/c1-23-17-9-15(7-8-19-17)10-18-11-16(20)13-24(21,22)12-14-5-3-2-4-6-14/h7-9,14,16,18,20H,2-6,10-13H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyLMWPTMVDZCTXHO-INIZCTEOSA-N
XLogP2.39
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid?
The IUPAC name of cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid (CID 68891174) is cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid.
What is the SMILES notation for cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid?
The canonical SMILES for cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid is COc1cc(CNC[C@H](O)CP(=O)(O)CC2CCCCC2)ccn1.
What is the InChIKey of cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid?
The InChIKey is LMWPTMVDZCTXHO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H29N2O4P/c1-23-17-9-15(7-8-19-17)10-18-11-16(20)13-24(21,22)12-14-5-3-2-4-6-14/h7-9,14,16,18,20H,2-6,10-13H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid?
cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid has a molecular weight of 356.40 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-[(2S)-2-hydroxy-3-[(2-methoxy-4-pyridinyl)methylamino]propyl]phosphinic acid is sourced from PubChem (CID 68891174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).