(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid

C18H29F3N2O5 — CID 66969939

IUPAC(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(N1CC(C(F)(F)F)CC1=O)C(C)(C)C
InChIInChI=1S/C18H29F3N2O5/c1-16(2,3)14(23-9-10(7-12(23)24)18(19,20)21)11(8-13(25)26)22-15(27)28-17(4,5)6/h10-11,14H,7-9H2,1-6H3,(H,22,27)(H,25,26)/t10?,11-,14?/m0/s1
InChIKeyMJNUHBJOBFLTTI-CVZZAPKMSA-N
MW410.43 g/mol
LogP3.18
Rot. Bonds5

About (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid

(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid (PubChem CID 66969939) has the molecular formula C18H29F3N2O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid
PubChem CID66969939
Molecular FormulaC18H29F3N2O5
Molecular Weight410.43 g/mol
Exact Mass410.20
IUPAC Name(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(N1CC(C(F)(F)F)CC1=O)C(C)(C)C
InChIInChI=1S/C18H29F3N2O5/c1-16(2,3)14(23-9-10(7-12(23)24)18(19,20)21)11(8-13(25)26)22-15(27)28-17(4,5)6/h10-11,14H,7-9H2,1-6H3,(H,22,27)(H,25,26)/t10?,11-,14?/m0/s1
InChIKeyMJNUHBJOBFLTTI-CVZZAPKMSA-N
XLogP3.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid?
The IUPAC name of (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid (CID 66969939) is (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(N1CC(C(F)(F)F)CC1=O)C(C)(C)C.
What is the InChIKey of (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid?
The InChIKey is MJNUHBJOBFLTTI-CVZZAPKMSA-N. The full InChI is InChI=1S/C18H29F3N2O5/c1-16(2,3)14(23-9-10(7-12(23)24)18(19,20)21)11(8-13(25)26)22-15(27)28-17(4,5)6/h10-11,14H,7-9H2,1-6H3,(H,22,27)(H,25,26)/t10?,11-,14?/m0/s1.
What are the key properties of (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid?
(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid has a molecular weight of 410.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 66969939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).