methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate

C27H32NO4P — CID 11754232

IUPACmethyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate
SMILESCOC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](C(C)C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32NO4P/c1-20(2)26(25(29)24(27(30)32-3)28-19-21-13-7-4-8-14-21)33(31,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24-26,28-29H,19H2,1-3H3/t24-,25+,26+/m1/s1
InChIKeyXNYHAUBIVXOXNI-ZNZIZOMTSA-N
MW465.53 g/mol
LogP3.72
Rot. Bonds10

About methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate

methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate (PubChem CID 11754232) has the molecular formula C27H32NO4P and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate
PubChem CID11754232
Molecular FormulaC27H32NO4P
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Namemethyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate
SMILESCOC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](C(C)C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32NO4P/c1-20(2)26(25(29)24(27(30)32-3)28-19-21-13-7-4-8-14-21)33(31,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24-26,28-29H,19H2,1-3H3/t24-,25+,26+/m1/s1
InChIKeyXNYHAUBIVXOXNI-ZNZIZOMTSA-N
XLogP3.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[[(S)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 44279532
methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate
CID 134949508
methyl (2S,3R)-2-(benzhydrylamino)-3-cyclohexyl-3-hydroxypropanoate
CID 134949509
methyl (2S,3R)-2-(benzhydrylamino)-3-hydroxy-4,4-dimethylpentanoate
CID 134949510
methyl (2S,3S)-2-(benzhydrylamino)-4,4-diethoxy-3-hydroxy-6-phenylhexanoate
CID 134966687
methyl (2R)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate
CID 56588625
methyl (2S)-2-[[(E,3R,4S)-4-hydroxy-1,5-diphenylpent-1-en-3-yl]amino]-2-phenylacetate
CID 56588627
methyl (2R,3S,4R)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate
CID 10096038
methyl (2S)-2-[[(2R,3S)-2-(dibenzylamino)-3-hydroxyhexyl]amino]-3-phenylpropanoate
CID 21636701
(2S)-2-[[(2S)-2-[[[(R)-amino(phenyl)methyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 10817229
Methyl trityl-L-threoninate
CID 11025190
(2R,3R)-2-(benzylamino)-3-cyclohexyl-3-hydroxypropanoic acid
CID 11311956

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate?
The IUPAC name of methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate (CID 11754232) is methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate?
The canonical SMILES for methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate is COC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](C(C)C)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate?
The InChIKey is XNYHAUBIVXOXNI-ZNZIZOMTSA-N. The full InChI is InChI=1S/C27H32NO4P/c1-20(2)26(25(29)24(27(30)32-3)28-19-21-13-7-4-8-14-21)33(31,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24-26,28-29H,19H2,1-3H3/t24-,25+,26+/m1/s1.
What are the key properties of methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate?
methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate has a molecular weight of 465.53 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S)-2-(benzylamino)-4-diphenylphosphoryl-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 11754232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).