1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C17H18F5NO6 — CID 11133712

IUPAC1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H18F5NO6/c1-6(12(15(25)27-5)23-16(26)29-17(2,3)4)14(24)28-13-10(21)8(19)7(18)9(20)11(13)22/h6,12H,1-5H3,(H,23,26)/t6-,12+/m0/s1
InChIKeyJVBTVYFWYUASMG-PWCHPLFNSA-N
MW427.32 g/mol
LogP2.99
Rot. Bonds5

About 1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 11133712) has the molecular formula C17H18F5NO6 and a molecular weight of 427.32 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID11133712
Molecular FormulaC17H18F5NO6
Molecular Weight427.32 g/mol
Exact Mass427.11
IUPAC Name1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H18F5NO6/c1-6(12(15(25)27-5)23-16(26)29-17(2,3)4)14(24)28-13-10(21)8(19)7(18)9(20)11(13)22/h6,12H,1-5H3,(H,23,26)/t6-,12+/m0/s1
InChIKeyJVBTVYFWYUASMG-PWCHPLFNSA-N
XLogP2.99
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
(2,3,4,5,6-pentafluorophenyl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22818436
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131841417
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate
CID 101461044
(2,3,4,6-tetrafluoro-5-prop-2-enylphenyl) (2S)-3,3-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166899505
methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 102278748
methyl (2R,3S)-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10787166

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 11133712) is 1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is COC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is JVBTVYFWYUASMG-PWCHPLFNSA-N. The full InChI is InChI=1S/C17H18F5NO6/c1-6(12(15(25)27-5)23-16(26)29-17(2,3)4)14(24)28-13-10(21)8(19)7(18)9(20)11(13)22/h6,12H,1-5H3,(H,23,26)/t6-,12+/m0/s1.
What are the key properties of 1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 427.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 11133712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).