methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate

C18H31F3N2O5 — CID 171084892

IUPACmethyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate
SMILESCOC(=O)C(CC(F)(F)F)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31F3N2O5/c1-11(2)9-12(23(7)16(26)28-17(3,4)5)14(24)22(6)13(15(25)27-8)10-18(19,20)21/h11-13H,9-10H2,1-8H3/t12-,13?/m0/s1
InChIKeySXMNUKVUFMXIHO-UEWDXFNNSA-N
MW412.45 g/mol
LogP3.22
Rot. Bonds7

About methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate

methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate (PubChem CID 171084892) has the molecular formula C18H31F3N2O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate
PubChem CID171084892
Molecular FormulaC18H31F3N2O5
Molecular Weight412.45 g/mol
Exact Mass412.22
IUPAC Namemethyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate
SMILESCOC(=O)C(CC(F)(F)F)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31F3N2O5/c1-11(2)9-12(23(7)16(26)28-17(3,4)5)14(24)22(6)13(15(25)27-8)10-18(19,20)21/h11-13H,9-10H2,1-8H3/t12-,13?/m0/s1
InChIKeySXMNUKVUFMXIHO-UEWDXFNNSA-N
XLogP3.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate (CID 171084892) is methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate is COC(=O)C(CC(F)(F)F)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate?
The InChIKey is SXMNUKVUFMXIHO-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H31F3N2O5/c1-11(2)9-12(23(7)16(26)28-17(3,4)5)14(24)22(6)13(15(25)27-8)10-18(19,20)21/h11-13H,9-10H2,1-8H3/t12-,13?/m0/s1.
What are the key properties of methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate?
methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate has a molecular weight of 412.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate is sourced from PubChem (CID 171084892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).