(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid

C24H32F3N5O3S — CID 170770411

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccc(N3CCN(C)CC3)nc2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C24H32F3N5O3S/c1-31-10-12-32(13-11-31)22-7-6-19(16-30-22)17-2-4-18(5-3-17)20(24(25,26)27)8-14-36(29,35)15-9-21(28)23(33)34/h2-7,16,20-21,29H,8-15,28H2,1H3,(H,33,34)/t20?,21-,36?/m0/s1
InChIKeyGOAUXPQDKVCPFY-ZDPCEJRZSA-N
MW527.61 g/mol
LogP3.39
Rot. Bonds10

About (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid (PubChem CID 170770411) has the molecular formula C24H32F3N5O3S and a molecular weight of 527.61 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid
PubChem CID170770411
Molecular FormulaC24H32F3N5O3S
Molecular Weight527.61 g/mol
Exact Mass527.22
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccc(N3CCN(C)CC3)nc2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C24H32F3N5O3S/c1-31-10-12-32(13-11-31)22-7-6-19(16-30-22)17-2-4-18(5-3-17)20(24(25,26)27)8-14-36(29,35)15-9-21(28)23(33)34/h2-7,16,20-21,29H,8-15,28H2,1H3,(H,33,34)/t20?,21-,36?/m0/s1
InChIKeyGOAUXPQDKVCPFY-ZDPCEJRZSA-N
XLogP3.39
TPSA123.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid (CID 170770411) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2ccc(N3CCN(C)CC3)nc2)cc1)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-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid?
The InChIKey is GOAUXPQDKVCPFY-ZDPCEJRZSA-N. The full InChI is InChI=1S/C24H32F3N5O3S/c1-31-10-12-32(13-11-31)22-7-6-19(16-30-22)17-2-4-18(5-3-17)20(24(25,26)27)8-14-36(29,35)15-9-21(28)23(33)34/h2-7,16,20-21,29H,8-15,28H2,1H3,(H,33,34)/t20?,21-,36?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid has a molecular weight of 527.61 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]butyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170770411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).