(E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid

C13H23FNO7P — CID 58906679

IUPAC(E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
SMILESCCOP(=O)(OCC)/C(F)=C/[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23FNO7P/c1-6-20-23(19,21-7-2)10(14)8-9(11(16)17)15-12(18)22-13(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,18)(H,16,17)/b10-8+/t9-/m1/s1
InChIKeyOXUZIOREBCJAHP-NCXKZPMSSA-N
MW355.30 g/mol
LogP3.04
Rot. Bonds8

About (E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid

(E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid (PubChem CID 58906679) has the molecular formula C13H23FNO7P and a molecular weight of 355.30 g/mol. Its IUPAC name is (E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
PubChem CID58906679
Molecular FormulaC13H23FNO7P
Molecular Weight355.30 g/mol
Exact Mass355.12
IUPAC Name(E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
SMILESCCOP(=O)(OCC)/C(F)=C/[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23FNO7P/c1-6-20-23(19,21-7-2)10(14)8-9(11(16)17)15-12(18)22-13(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,18)(H,16,17)/b10-8+/t9-/m1/s1
InChIKeyOXUZIOREBCJAHP-NCXKZPMSSA-N
XLogP3.04
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid with MolForge

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Related Compounds

tert-butyl N-[(E,2S)-4-diethoxyphosphoryl-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate
CID 58906699
tert-butyl N-[(E,2R)-4-diethoxyphosphoryl-4-fluoro-1-oxobut-3-en-2-yl]carbamate
CID 89127115
tert-butyl N-[(2R)-4-diethoxyphosphoryl-4-fluoro-1-(4-hydroxyphenyl)but-3-en-2-yl]carbamate
CID 91063952
(2S)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 11152504
(2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 15234920
(E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid
CID 144508954
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 87455837
4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid
CID 87772629
5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 90035082
tert-butyl N-[(2R)-1-[(1-diethoxyphosphoryl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate
CID 101219920
iodomethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
CID 146526976

Frequently Asked Questions

What is the IUPAC name of (E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid?
The IUPAC name of (E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid (CID 58906679) is (E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid.
What is the SMILES notation for (E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid?
The canonical SMILES for (E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid is CCOP(=O)(OCC)/C(F)=C/[C@@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid?
The InChIKey is OXUZIOREBCJAHP-NCXKZPMSSA-N. The full InChI is InChI=1S/C13H23FNO7P/c1-6-20-23(19,21-7-2)10(14)8-9(11(16)17)15-12(18)22-13(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,18)(H,16,17)/b10-8+/t9-/m1/s1.
What are the key properties of (E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid?
(E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid has a molecular weight of 355.30 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid is sourced from PubChem (CID 58906679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).