(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide

C15H27F2N3O3 — CID 121479441

IUPAC(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide
SMILESCCCC(=O)N(C)[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(F)F
InChIInChI=1S/C15H27F2N3O3/c1-6-7-11(21)20(5)12(13(16)17)15(23)19(4)10(14(18)22)8-9(2)3/h9-10,12-13H,6-8H2,1-5H3,(H2,18,22)/t10-,12+/m0/s1
InChIKeyZOFZDJSQOKAULU-CMPLNLGQSA-N
MW335.40 g/mol
LogP1.24
Rot. Bonds9

About (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide (PubChem CID 121479441) has the molecular formula C15H27F2N3O3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide
PubChem CID121479441
Molecular FormulaC15H27F2N3O3
Molecular Weight335.40 g/mol
Exact Mass335.20
IUPAC Name(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide
SMILESCCCC(=O)N(C)[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(F)F
InChIInChI=1S/C15H27F2N3O3/c1-6-7-11(21)20(5)12(13(16)17)15(23)19(4)10(14(18)22)8-9(2)3/h9-10,12-13H,6-8H2,1-5H3,(H2,18,22)/t10-,12+/m0/s1
InChIKeyZOFZDJSQOKAULU-CMPLNLGQSA-N
XLogP1.24
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide (CID 121479441) is (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide is CCCC(=O)N(C)[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(N)=O)C(F)F.
What is the InChIKey of (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide?
The InChIKey is ZOFZDJSQOKAULU-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H27F2N3O3/c1-6-7-11(21)20(5)12(13(16)17)15(23)19(4)10(14(18)22)8-9(2)3/h9-10,12-13H,6-8H2,1-5H3,(H2,18,22)/t10-,12+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide has a molecular weight of 335.40 g/mol, XLogP of 1.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3,3-difluoropropanoyl]-methylamino]-4-methylpentanamide is sourced from PubChem (CID 121479441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).