(E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid

C23H40F3N3O7 — CID 11341498

IUPAC(E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H39N3O5.C2HF3O2/c1-12(2)14(11-13(3)19(27)28)24(10)18(26)16(20(4,5)6)23-17(25)15(22-9)21(7,8)29;3-2(4,5)1(6)7/h11-12,14-16,22,29H,1-10H3,(H,23,25)(H,27,28);(H,6,7)/b13-11+;/t14-,15-,16-;/m1./s1
InChIKeyZHEGUOKOWLJWPY-PGRBICGPSA-N
MW527.58 g/mol
LogP2.02
Rot. Bonds9

About (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid

(E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 11341498) has the molecular formula C23H40F3N3O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID11341498
Molecular FormulaC23H40F3N3O7
Molecular Weight527.58 g/mol
Exact Mass527.28
IUPAC Name(E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H39N3O5.C2HF3O2/c1-12(2)14(11-13(3)19(27)28)24(10)18(26)16(20(4,5)6)23-17(25)15(22-9)21(7,8)29;3-2(4,5)1(6)7/h11-12,14-16,22,29H,1-10H3,(H,23,25)(H,27,28);(H,6,7)/b13-11+;/t14-,15-,16-;/m1./s1
InChIKeyZHEGUOKOWLJWPY-PGRBICGPSA-N
XLogP2.02
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid (CID 11341498) is (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)O.O=C(O)C(F)(F)F.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZHEGUOKOWLJWPY-PGRBICGPSA-N. The full InChI is InChI=1S/C21H39N3O5.C2HF3O2/c1-12(2)14(11-13(3)19(27)28)24(10)18(26)16(20(4,5)6)23-17(25)15(22-9)21(7,8)29;3-2(4,5)1(6)7/h11-12,14-16,22,29H,1-10H3,(H,23,25)(H,27,28);(H,6,7)/b13-11+;/t14-,15-,16-;/m1./s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid?
(E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 527.58 g/mol, XLogP of 2.02, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11341498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).