methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid

C14H25F3N2O5S — CID 88756073

IUPACmethyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(CCSC)NC(=O)C(N)CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O3S.C2HF3O2/c1-8(2)7-9(13)11(15)14-10(5-6-18-4)12(16)17-3;3-2(4,5)1(6)7/h8-10H,5-7,13H2,1-4H3,(H,14,15);(H,6,7)
InChIKeyNHKMHMSNOBHHKR-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.40
Rot. Bonds8

About methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid

methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 88756073) has the molecular formula C14H25F3N2O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid
PubChem CID88756073
Molecular FormulaC14H25F3N2O5S
Molecular Weight390.42 g/mol
Exact Mass390.14
IUPAC Namemethyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(CCSC)NC(=O)C(N)CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O3S.C2HF3O2/c1-8(2)7-9(13)11(15)14-10(5-6-18-4)12(16)17-3;3-2(4,5)1(6)7/h8-10H,5-7,13H2,1-4H3,(H,14,15);(H,6,7)
InChIKeyNHKMHMSNOBHHKR-UHFFFAOYSA-N
XLogP1.40
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid (CID 88756073) is methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid is COC(=O)C(CCSC)NC(=O)C(N)CC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is NHKMHMSNOBHHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S.C2HF3O2/c1-8(2)7-9(13)11(15)14-10(5-6-18-4)12(16)17-3;3-2(4,5)1(6)7/h8-10H,5-7,13H2,1-4H3,(H,14,15);(H,6,7).
What are the key properties of methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid?
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 390.42 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88756073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).