[[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate

C14H28NO6P — CID 68719402

IUPAC[[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate
SMILESCCOC(=O)OCOP(=O)(CC1CCCCC1)C[C@@H](O)CN
InChIInChI=1S/C14H28NO6P/c1-2-19-14(17)20-11-21-22(18,10-13(16)8-15)9-12-6-4-3-5-7-12/h12-13,16H,2-11,15H2,1H3/t13-,22?/m0/s1
InChIKeyIDGDDVAGTQKXST-JHAYDQECSA-N
MW337.35 g/mol
LogP2.31
Rot. Bonds9

About [[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate

[[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate (PubChem CID 68719402) has the molecular formula C14H28NO6P and a molecular weight of 337.35 g/mol. Its IUPAC name is [[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate.

Molecular Properties

Compound Name[[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate
PubChem CID68719402
Molecular FormulaC14H28NO6P
Molecular Weight337.35 g/mol
Exact Mass337.17
IUPAC Name[[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate
SMILESCCOC(=O)OCOP(=O)(CC1CCCCC1)C[C@@H](O)CN
InChIInChI=1S/C14H28NO6P/c1-2-19-14(17)20-11-21-22(18,10-13(16)8-15)9-12-6-4-3-5-7-12/h12-13,16H,2-11,15H2,1H3/t13-,22?/m0/s1
InChIKeyIDGDDVAGTQKXST-JHAYDQECSA-N
XLogP2.31
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate?
The IUPAC name of [[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate (CID 68719402) is [[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate.
What is the SMILES notation for [[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate?
The canonical SMILES for [[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate is CCOC(=O)OCOP(=O)(CC1CCCCC1)C[C@@H](O)CN.
What is the InChIKey of [[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate?
The InChIKey is IDGDDVAGTQKXST-JHAYDQECSA-N. The full InChI is InChI=1S/C14H28NO6P/c1-2-19-14(17)20-11-21-22(18,10-13(16)8-15)9-12-6-4-3-5-7-12/h12-13,16H,2-11,15H2,1H3/t13-,22?/m0/s1.
What are the key properties of [[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate?
[[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate has a molecular weight of 337.35 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-3-amino-2-hydroxypropyl]-(cyclohexylmethyl)phosphoryl]oxymethyl ethyl carbonate is sourced from PubChem (CID 68719402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).