benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate

C21H26F2NO4P — CID 169219218

IUPACbenzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NP(=O)(Oc1ccccc1)C(C)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26F2NO4P/c1-16(2)14-19(20(25)27-15-17-10-6-4-7-11-17)24-29(26,21(3,22)23)28-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,24,26)/t19-,29?/m0/s1
InChIKeyGHELAHBCFNFFQM-KCHZNAQISA-N
MW425.41 g/mol
LogP5.62
Rot. Bonds10

About benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate

benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 169219218) has the molecular formula C21H26F2NO4P and a molecular weight of 425.41 g/mol. Its IUPAC name is benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate
PubChem CID169219218
Molecular FormulaC21H26F2NO4P
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Namebenzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NP(=O)(Oc1ccccc1)C(C)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26F2NO4P/c1-16(2)14-19(20(25)27-15-17-10-6-4-7-11-17)24-29(26,21(3,22)23)28-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,24,26)/t19-,29?/m0/s1
InChIKeyGHELAHBCFNFFQM-KCHZNAQISA-N
XLogP5.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
benzyl (2S)-2-[[(2S)-1-methoxy-1-oxo-3-[3-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 87903407
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981344
benzyl (2S)-2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 87903380
benzyl 2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 91316362
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
(2S)-2-[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 162539625
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate (CID 169219218) is benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate is CC(C)C[C@H](NP(=O)(Oc1ccccc1)C(C)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate?
The InChIKey is GHELAHBCFNFFQM-KCHZNAQISA-N. The full InChI is InChI=1S/C21H26F2NO4P/c1-16(2)14-19(20(25)27-15-17-10-6-4-7-11-17)24-29(26,21(3,22)23)28-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,24,26)/t19-,29?/m0/s1.
What are the key properties of benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 425.41 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 169219218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).