(1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C20H29F3NO7P — CID 134865321

IUPAC(1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCCOP(=O)(OCC)C(OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C20H29F3NO7P/c1-6-28-32(27,29-7-2)17(20(21,22)23)30-16(25)15(13-14-11-9-8-10-12-14)24-18(26)31-19(3,4)5/h8-12,15,17H,6-7,13H2,1-5H3,(H,24,26)/t15-,17?/m0/s1
InChIKeyVBGOVRHLNGWNJD-MYJWUSKBSA-N
MW483.42 g/mol
LogP4.82
Rot. Bonds10

About (1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

(1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 134865321) has the molecular formula C20H29F3NO7P and a molecular weight of 483.42 g/mol. Its IUPAC name is (1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID134865321
Molecular FormulaC20H29F3NO7P
Molecular Weight483.42 g/mol
Exact Mass483.16
IUPAC Name(1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCCOP(=O)(OCC)C(OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C20H29F3NO7P/c1-6-28-32(27,29-7-2)17(20(21,22)23)30-16(25)15(13-14-11-9-8-10-12-14)24-18(26)31-19(3,4)5/h8-12,15,17H,6-7,13H2,1-5H3,(H,24,26)/t15-,17?/m0/s1
InChIKeyVBGOVRHLNGWNJD-MYJWUSKBSA-N
XLogP4.82
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
Boc-L-phenylalanine methyl ester
CID 9882138
N-Boc-4-iodophenylalanine methylester
CID 10319078
[[4-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 177661190
Ethyl 2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate
CID 357725
2-(((Tert-butoxy)carbonyl)amino)-3-(4-(trifluoromethyl)phenyl)propanoic acid
CID 2756832
2-{[(Tert-butoxy)carbonyl]amino}-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 4678092
Boc-2,5-difluoro-D-phenylalanine
CID 11335616
methyl (2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11070084
N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine
CID 2736197
N-[(1,1-Dimethylethoxy)carbonyl]-4-(trifluoromethyl)-D-phenylalanine
CID 2736198
Methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate
CID 11450415

Frequently Asked Questions

What is the IUPAC name of (1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of (1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 134865321) is (1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for (1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for (1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CCOP(=O)(OCC)C(OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of (1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is VBGOVRHLNGWNJD-MYJWUSKBSA-N. The full InChI is InChI=1S/C20H29F3NO7P/c1-6-28-32(27,29-7-2)17(20(21,22)23)30-16(25)15(13-14-11-9-8-10-12-14)24-18(26)31-19(3,4)5/h8-12,15,17H,6-7,13H2,1-5H3,(H,24,26)/t15-,17?/m0/s1.
What are the key properties of (1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
(1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 483.42 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 134865321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).