(2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid

C9H16F3N3O4S — CID 170769694

IUPAC(2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(C(N)=O)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C9H16F3N3O4S/c10-9(11,12)5(7(14)16)1-3-20(15,19)4-2-6(13)8(17)18/h5-6,15H,1-4,13H2,(H2,14,16)(H,17,18)/t5?,6-,20?/m0/s1
InChIKeySPULDLVOHMRUBK-FJKYQRGTSA-N
MW319.31 g/mol
LogP-0.11
Rot. Bonds8

About (2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid (PubChem CID 170769694) has the molecular formula C9H16F3N3O4S and a molecular weight of 319.31 g/mol. Its IUPAC name is (2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid
PubChem CID170769694
Molecular FormulaC9H16F3N3O4S
Molecular Weight319.31 g/mol
Exact Mass319.08
IUPAC Name(2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(C(N)=O)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C9H16F3N3O4S/c10-9(11,12)5(7(14)16)1-3-20(15,19)4-2-6(13)8(17)18/h5-6,15H,1-4,13H2,(H2,14,16)(H,17,18)/t5?,6-,20?/m0/s1
InChIKeySPULDLVOHMRUBK-FJKYQRGTSA-N
XLogP-0.11
TPSA147.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid (CID 170769694) is (2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(C(N)=O)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid?
The InChIKey is SPULDLVOHMRUBK-FJKYQRGTSA-N. The full InChI is InChI=1S/C9H16F3N3O4S/c10-9(11,12)5(7(14)16)1-3-20(15,19)4-2-6(13)8(17)18/h5-6,15H,1-4,13H2,(H2,14,16)(H,17,18)/t5?,6-,20?/m0/s1.
What are the key properties of (2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid has a molecular weight of 319.31 g/mol, XLogP of -0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(3-carbamoyl-4,4,4-trifluorobutyl)sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170769694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).