(2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid

C10H17F3N2O5S — CID 174247207

IUPAC(2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(C(=O)OC)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C10H17F3N2O5S/c1-20-9(18)6(10(11,12)13)2-4-21(15,19)5-3-7(14)8(16)17/h6-7,15H,2-5,14H2,1H3,(H,16,17)/t6?,7-,21?/m0/s1
InChIKeyKFOKCCCMXCVCTG-NNFIJBKSSA-N
MW334.32 g/mol
LogP0.58
Rot. Bonds8

About (2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid (PubChem CID 174247207) has the molecular formula C10H17F3N2O5S and a molecular weight of 334.32 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid
PubChem CID174247207
Molecular FormulaC10H17F3N2O5S
Molecular Weight334.32 g/mol
Exact Mass334.08
IUPAC Name(2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(C(=O)OC)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C10H17F3N2O5S/c1-20-9(18)6(10(11,12)13)2-4-21(15,19)5-3-7(14)8(16)17/h6-7,15H,2-5,14H2,1H3,(H,16,17)/t6?,7-,21?/m0/s1
InChIKeyKFOKCCCMXCVCTG-NNFIJBKSSA-N
XLogP0.58
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid with MolForge

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Related Compounds

2-[[(3-Amino-3-carboxypropyl)sulfonimidoyl]methyl]butanoic acid
CID 44281529
(2S)-2-amino-4-[2-(3,3-difluorocyclobutyl)ethylsulfonimidoyl]butanoic acid
CID 168879910
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid
CID 168879912
(2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid
CID 168879917
(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)sulfonimidoyl]butanoic acid
CID 168879925
(2S)-2-amino-4-(4,4,4-trifluorobutylsulfonimidoyl)butanoic acid
CID 168879936
(2S)-2-amino-4-[(4,4,4-trifluoro-3-hydroxybutyl)sulfonimidoyl]butanoic acid
CID 168879940
(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 169711090
(2S)-2-amino-4-[[(3R)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 169717577
(2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid
CID 170769694
(2S)-2-amino-4-[(3-amino-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid
CID 170769712
(2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid
CID 170769722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid (CID 174247207) is (2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(C(=O)OC)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-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid?
The InChIKey is KFOKCCCMXCVCTG-NNFIJBKSSA-N. The full InChI is InChI=1S/C10H17F3N2O5S/c1-20-9(18)6(10(11,12)13)2-4-21(15,19)5-3-7(14)8(16)17/h6-7,15H,2-5,14H2,1H3,(H,16,17)/t6?,7-,21?/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid has a molecular weight of 334.32 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(4,4,4-trifluoro-3-methoxycarbonylbutyl)sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).