(2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C14H26F2NO7P — CID 15234920

IUPAC(2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCOP(=O)(OCC)C(F)(F)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26F2NO7P/c1-7-22-25(21,23-8-2)14(15,16)9(3)10(11(18)19)17-12(20)24-13(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,20)(H,18,19)/t9-,10-/m1/s1
InChIKeyLXYFYCRABFVJQI-NXEZZACHSA-N
MW389.33 g/mol
LogP3.46
Rot. Bonds9

About (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 15234920) has the molecular formula C14H26F2NO7P and a molecular weight of 389.33 g/mol. Its IUPAC name is (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID15234920
Molecular FormulaC14H26F2NO7P
Molecular Weight389.33 g/mol
Exact Mass389.14
IUPAC Name(2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCOP(=O)(OCC)C(F)(F)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26F2NO7P/c1-7-22-25(21,23-8-2)14(15,16)9(3)10(11(18)19)17-12(20)24-13(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,20)(H,18,19)/t9-,10-/m1/s1
InChIKeyLXYFYCRABFVJQI-NXEZZACHSA-N
XLogP3.46
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 10648362
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(2S)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 11152504
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
(E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
CID 58906679
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
(2S)-5-amino-3,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102156113
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 15234920) is (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CCOP(=O)(OCC)C(F)(F)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is LXYFYCRABFVJQI-NXEZZACHSA-N. The full InChI is InChI=1S/C14H26F2NO7P/c1-7-22-25(21,23-8-2)14(15,16)9(3)10(11(18)19)17-12(20)24-13(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,20)(H,18,19)/t9-,10-/m1/s1.
What are the key properties of (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 389.33 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 15234920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).