methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate

C16H27F3N2O5 — CID 101449718

IUPACmethyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC[C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(F)(F)F)C(C)C
InChIInChI=1S/C16H27F3N2O5/c1-8(2)11(14(23)25-5)20-7-10(16(17,18)19)13(22)21-12(9(3)4)15(24)26-6/h8-12,20H,7H2,1-6H3,(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyBABFMTMGCIDERH-SRVKXCTJSA-N
MW384.40 g/mol
LogP1.27
Rot. Bonds9

About methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate (PubChem CID 101449718) has the molecular formula C16H27F3N2O5 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate
PubChem CID101449718
Molecular FormulaC16H27F3N2O5
Molecular Weight384.40 g/mol
Exact Mass384.19
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC[C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(F)(F)F)C(C)C
InChIInChI=1S/C16H27F3N2O5/c1-8(2)11(14(23)25-5)20-7-10(16(17,18)19)13(22)21-12(9(3)4)15(24)26-6/h8-12,20H,7H2,1-6H3,(H,21,22)/t10-,11-,12-/m0/s1
InChIKeyBABFMTMGCIDERH-SRVKXCTJSA-N
XLogP1.27
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate (CID 101449718) is methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate is COC(=O)[C@@H](NC[C@@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(F)(F)F)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate?
The InChIKey is BABFMTMGCIDERH-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H27F3N2O5/c1-8(2)11(14(23)25-5)20-7-10(16(17,18)19)13(22)21-12(9(3)4)15(24)26-6/h8-12,20H,7H2,1-6H3,(H,21,22)/t10-,11-,12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate has a molecular weight of 384.40 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]propyl]amino]butanoate is sourced from PubChem (CID 101449718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).