(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

C19H34F3N3O6 — CID 23630626

IUPAC(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@@H](CNC(=O)[C@@H](C)CNC(=O)[C@H](CN)C(C)C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H33N3O4.C2HF3O2/c1-10(2)6-13(17(23)24)9-20-15(21)12(5)8-19-16(22)14(7-18)11(3)4;3-2(4,5)1(6)7/h10-14H,6-9,18H2,1-5H3,(H,19,22)(H,20,21)(H,23,24);(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyPFWRMMXZPICZLF-NPTJMSEESA-N
MW457.49 g/mol
LogP1.47
Rot. Bonds11

About (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23630626) has the molecular formula C19H34F3N3O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID23630626
Molecular FormulaC19H34F3N3O6
Molecular Weight457.49 g/mol
Exact Mass457.24
IUPAC Name(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@@H](CNC(=O)[C@@H](C)CNC(=O)[C@H](CN)C(C)C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H33N3O4.C2HF3O2/c1-10(2)6-13(17(23)24)9-20-15(21)12(5)8-19-16(22)14(7-18)11(3)4;3-2(4,5)1(6)7/h10-14H,6-9,18H2,1-5H3,(H,19,22)(H,20,21)(H,23,24);(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyPFWRMMXZPICZLF-NPTJMSEESA-N
XLogP1.47
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 65228523
3-[3-[[3-[[2-[[[3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoylamino]-5-methylhexanoic acid
CID 22996652
4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid
CID 120688017
4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]pentanoic acid
CID 83143719
N-(2-aminoethyl)-4-methyl-2-propan-2-ylpentanamide
CID 118593084
2-[[(2-amino-4-methylpentanoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475476
2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid
CID 65219944
2-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]-4-methylpentanoic acid
CID 119252939
methyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]acetate
CID 65229564
4-methyl-2-[(2,2,4-trimethylpentanoylamino)methyl]pentanoic acid
CID 120688025
3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-2-methylpropanoic acid
CID 107472063
4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (CID 23630626) is (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is CC(C)C[C@@H](CNC(=O)[C@@H](C)CNC(=O)[C@H](CN)C(C)C)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PFWRMMXZPICZLF-NPTJMSEESA-N. The full InChI is InChI=1S/C17H33N3O4.C2HF3O2/c1-10(2)6-13(17(23)24)9-20-15(21)12(5)8-19-16(22)14(7-18)11(3)4;3-2(4,5)1(6)7/h10-14H,6-9,18H2,1-5H3,(H,19,22)(H,20,21)(H,23,24);(H,6,7)/t12-,13-,14+;/m0./s1.
What are the key properties of (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 457.49 g/mol, XLogP of 1.47, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-3-[[(2S)-2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23630626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).