(2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate

C20H25F5N2O5 — CID 59087224

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
SMILESCC(C)(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H25F5N2O5/c1-19(2,3)7-9(27-18(30)32-20(4,5)6)17(29)26-8-10(28)31-16-14(24)12(22)11(21)13(23)15(16)25/h9H,7-8H2,1-6H3,(H,26,29)(H,27,30)/t9-/m1/s1
InChIKeyKUUICSFCHNRWHL-SECBINFHSA-N
MW468.42 g/mol
LogP3.73
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate (PubChem CID 59087224) has the molecular formula C20H25F5N2O5 and a molecular weight of 468.42 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
PubChem CID59087224
Molecular FormulaC20H25F5N2O5
Molecular Weight468.42 g/mol
Exact Mass468.17
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
SMILESCC(C)(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H25F5N2O5/c1-19(2,3)7-9(27-18(30)32-20(4,5)6)17(29)26-8-10(28)31-16-14(24)12(22)11(21)13(23)15(16)25/h9H,7-8H2,1-6H3,(H,26,29)(H,27,30)/t9-/m1/s1
InChIKeyKUUICSFCHNRWHL-SECBINFHSA-N
XLogP3.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid
CID 153047675
(2,3,4,5,6-pentafluorophenyl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22818436
(2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
CID 58455228
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
tert-butyl N-(2,2,6,6-tetramethyl-3-oxoheptan-4-yl)carbamate
CID 90394148
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 15200226
ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 10041457
ethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 14236920
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 7018767
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 72752374
tert-butyl N-[(2R)-1-(cyclohexylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate;carbonic acid
CID 68800624
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate (CID 59087224) is (2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate is CC(C)(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate?
The InChIKey is KUUICSFCHNRWHL-SECBINFHSA-N. The full InChI is InChI=1S/C20H25F5N2O5/c1-19(2,3)7-9(27-18(30)32-20(4,5)6)17(29)26-8-10(28)31-16-14(24)12(22)11(21)13(23)15(16)25/h9H,7-8H2,1-6H3,(H,26,29)(H,27,30)/t9-/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate?
(2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate has a molecular weight of 468.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate is sourced from PubChem (CID 59087224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).