(5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid

C23H32F3NO4 — CID 123485568

IUPAC(5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid
SMILESCC=C[C@H](c1ccc(C(F)(F)F)cc1)[C@@H](CCC(C)(C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H32F3NO4/c1-7-8-17(15-9-11-16(12-10-15)23(24,25)26)18(13-14-22(5,6)19(28)29)27-20(30)31-21(2,3)4/h7-12,17-18H,13-14H2,1-6H3,(H,27,30)(H,28,29)/t17-,18-/m1/s1
InChIKeyCGHLUIVSBJWHJR-QZTJIDSGSA-N
MW443.51 g/mol
LogP6.15
Rot. Bonds8

About (5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid

(5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid (PubChem CID 123485568) has the molecular formula C23H32F3NO4 and a molecular weight of 443.51 g/mol. Its IUPAC name is (5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid.

Molecular Properties

Compound Name(5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid
PubChem CID123485568
Molecular FormulaC23H32F3NO4
Molecular Weight443.51 g/mol
Exact Mass443.23
IUPAC Name(5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid
SMILESCC=C[C@H](c1ccc(C(F)(F)F)cc1)[C@@H](CCC(C)(C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H32F3NO4/c1-7-8-17(15-9-11-16(12-10-15)23(24,25)26)18(13-14-22(5,6)19(28)29)27-20(30)31-21(2,3)4/h7-12,17-18H,13-14H2,1-6H3,(H,27,30)(H,28,29)/t17-,18-/m1/s1
InChIKeyCGHLUIVSBJWHJR-QZTJIDSGSA-N
XLogP6.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid with MolForge

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67089519
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
(5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 91159304
4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid
CID 71203476
5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 67144700
tert-butyl N-[2,3-dihydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 76571202
[(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]butyl] 2,2-dimethylpropanoate
CID 67144951
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
(E,3R,4S)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]hept-5-en-2-one
CID 134931320
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid?
The IUPAC name of (5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid (CID 123485568) is (5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid.
What is the SMILES notation for (5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid?
The canonical SMILES for (5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid is CC=C[C@H](c1ccc(C(F)(F)F)cc1)[C@@H](CCC(C)(C)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid?
The InChIKey is CGHLUIVSBJWHJR-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H32F3NO4/c1-7-8-17(15-9-11-16(12-10-15)23(24,25)26)18(13-14-22(5,6)19(28)29)27-20(30)31-21(2,3)4/h7-12,17-18H,13-14H2,1-6H3,(H,27,30)(H,28,29)/t17-,18-/m1/s1.
What are the key properties of (5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid?
(5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid has a molecular weight of 443.51 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid is sourced from PubChem (CID 123485568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).