(2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid

C16H20F3N3O3S — CID 174245955

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1c[nH]c2ccccc12)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C16H20F3N3O3S/c17-16(18,19)12(11-9-22-14-4-2-1-3-10(11)14)5-7-26(21,25)8-6-13(20)15(23)24/h1-4,9,12-13,21-22H,5-8,20H2,(H,23,24)/t12?,13-,26?/m0/s1
InChIKeyCPFVNVUUZMYLJV-METKOJHLSA-N
MW391.42 g/mol
LogP3.05
Rot. Bonds8

About (2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid (PubChem CID 174245955) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid
PubChem CID174245955
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1c[nH]c2ccccc12)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C16H20F3N3O3S/c17-16(18,19)12(11-9-22-14-4-2-1-3-10(11)14)5-7-26(21,25)8-6-13(20)15(23)24/h1-4,9,12-13,21-22H,5-8,20H2,(H,23,24)/t12?,13-,26?/m0/s1
InChIKeyCPFVNVUUZMYLJV-METKOJHLSA-N
XLogP3.05
TPSA120.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid (CID 174245955) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1c[nH]c2ccccc12)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid?
The InChIKey is CPFVNVUUZMYLJV-METKOJHLSA-N. The full InChI is InChI=1S/C16H20F3N3O3S/c17-16(18,19)12(11-9-22-14-4-2-1-3-10(11)14)5-7-26(21,25)8-6-13(20)15(23)24/h1-4,9,12-13,21-22H,5-8,20H2,(H,23,24)/t12?,13-,26?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid has a molecular weight of 391.42 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174245955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).