methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate

C15H24F3N3O5 — CID 46867429

IUPACmethyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C15H24F3N3O5/c1-7(2)6-10(21-14(25)15(16,17)18)12(23)19-8(3)11(22)20-9(4)13(24)26-5/h7-10H,6H2,1-5H3,(H,19,23)(H,20,22)(H,21,25)/t8-,9-,10+/m0/s1
InChIKeyQJDBLKPDRUJPQK-LPEHRKFASA-N
MW383.37 g/mol
LogP0.26
Rot. Bonds8

About methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate (PubChem CID 46867429) has the molecular formula C15H24F3N3O5 and a molecular weight of 383.37 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate
PubChem CID46867429
Molecular FormulaC15H24F3N3O5
Molecular Weight383.37 g/mol
Exact Mass383.17
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C15H24F3N3O5/c1-7(2)6-10(21-14(25)15(16,17)18)12(23)19-8(3)11(22)20-9(4)13(24)26-5/h7-10H,6H2,1-5H3,(H,19,23)(H,20,22)(H,21,25)/t8-,9-,10+/m0/s1
InChIKeyQJDBLKPDRUJPQK-LPEHRKFASA-N
XLogP0.26
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate (CID 46867429) is methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is QJDBLKPDRUJPQK-LPEHRKFASA-N. The full InChI is InChI=1S/C15H24F3N3O5/c1-7(2)6-10(21-14(25)15(16,17)18)12(23)19-8(3)11(22)20-9(4)13(24)26-5/h7-10H,6H2,1-5H3,(H,19,23)(H,20,22)(H,21,25)/t8-,9-,10+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 383.37 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2R)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 46867429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).