3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C17H32FNO4 — CID 174101995

IUPAC3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCC(C)C(C)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32FNO4/c1-11(2)12(3)22-14(20)13(10-17(7,8)18)19(9)15(21)23-16(4,5)6/h11-13H,10H2,1-9H3/t12?,13-/m0/s1
InChIKeyXSCTZPCPHGBGIC-ABLWVSNPSA-N
MW333.44 g/mol
LogP3.95
Rot. Bonds6

About 3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 174101995) has the molecular formula C17H32FNO4 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Name3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID174101995
Molecular FormulaC17H32FNO4
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC Name3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCC(C)C(C)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32FNO4/c1-11(2)12(3)22-14(20)13(10-17(7,8)18)19(9)15(21)23-16(4,5)6/h11-13H,10H2,1-9H3/t12?,13-/m0/s1
InChIKeyXSCTZPCPHGBGIC-ABLWVSNPSA-N
XLogP3.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of 3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 174101995) is 3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for 3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for 3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CC(C)C(C)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is XSCTZPCPHGBGIC-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H32FNO4/c1-11(2)12(3)22-14(20)13(10-17(7,8)18)19(9)15(21)23-16(4,5)6/h11-13H,10H2,1-9H3/t12?,13-/m0/s1.
What are the key properties of 3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 333.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 174101995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).