methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate

C16H26NO3P — CID 57270587

IUPACmethyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(Cc1ccccc1)P(C)(C)=O
InChIInChI=1S/C16H26NO3P/c1-13(2)11-15(16(18)20-3)17(21(4,5)19)12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3/t15-/m0/s1
InChIKeyWLSPJGVWVCMSLB-HNNXBMFYSA-N
MW311.36 g/mol
LogP3.61
Rot. Bonds7

About methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate

methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate (PubChem CID 57270587) has the molecular formula C16H26NO3P and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate
PubChem CID57270587
Molecular FormulaC16H26NO3P
Molecular Weight311.36 g/mol
Exact Mass311.17
IUPAC Namemethyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(Cc1ccccc1)P(C)(C)=O
InChIInChI=1S/C16H26NO3P/c1-13(2)11-15(16(18)20-3)17(21(4,5)19)12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3/t15-/m0/s1
InChIKeyWLSPJGVWVCMSLB-HNNXBMFYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
(2R)-2-[benzyl-[methyl(phenyl)phosphoryl]amino]-4-methyl-N-phenylmethoxypentanamide
CID 18666515
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[methoxy(methyl)phosphoryl]amino]-4-methylpentanoate
CID 70536181
2-[benzyl-[methyl(phenyl)phosphoryl]amino]-N-hydroxy-4-methylpentanamide
CID 4328
methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate
CID 122222125
methyl (2S)-2-[bis[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 67739621
methyl (2S)-2-[[amino(benzyl)carbamoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 70478202
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl (2R)-2-[[(2S)-2-aminopropanoyl]-benzylamino]butanoate
CID 171572065
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
CID 10426575

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate (CID 57270587) is methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N(Cc1ccccc1)P(C)(C)=O.
What is the InChIKey of methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate?
The InChIKey is WLSPJGVWVCMSLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H26NO3P/c1-13(2)11-15(16(18)20-3)17(21(4,5)19)12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate?
methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate has a molecular weight of 311.36 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate is sourced from PubChem (CID 57270587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).