(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid

C18H22F3NO5 — CID 69005366

IUPAC(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(CCCC(=O)c1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C18H22F3NO5/c1-17(2,3)27-16(26)22-18(4,15(24)25)7-5-6-13(23)10-8-11(19)14(21)12(20)9-10/h8-9H,5-7H2,1-4H3,(H,22,26)(H,24,25)/t18-/m1/s1
InChIKeyCBHFSVALYJPDEU-GOSISDBHSA-N
MW389.37 g/mol
LogP3.82
Rot. Bonds7

About (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid

(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid (PubChem CID 69005366) has the molecular formula C18H22F3NO5 and a molecular weight of 389.37 g/mol. Its IUPAC name is (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid
PubChem CID69005366
Molecular FormulaC18H22F3NO5
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(CCCC(=O)c1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C18H22F3NO5/c1-17(2,3)27-16(26)22-18(4,15(24)25)7-5-6-13(23)10-8-11(19)14(21)12(20)9-10/h8-9H,5-7H2,1-4H3,(H,22,26)(H,24,25)/t18-/m1/s1
InChIKeyCBHFSVALYJPDEU-GOSISDBHSA-N
XLogP3.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid?
The IUPAC name of (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid (CID 69005366) is (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid.
What is the SMILES notation for (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid?
The canonical SMILES for (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid is CC(C)(C)OC(=O)N[C@](C)(CCCC(=O)c1cc(F)c(F)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid?
The InChIKey is CBHFSVALYJPDEU-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22F3NO5/c1-17(2,3)27-16(26)22-18(4,15(24)25)7-5-6-13(23)10-8-11(19)14(21)12(20)9-10/h8-9H,5-7H2,1-4H3,(H,22,26)(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid?
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid has a molecular weight of 389.37 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoic acid is sourced from PubChem (CID 69005366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).