(2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid

C15H18F3N3O5S — CID 11133332

IUPAC(2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid
SMILESCC(C)[C@H](N[C@H]1C(=O)NS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3N3O5S/c1-8(2)11(14(23)24)19-12-13(22)20-27(25,26)21(12)7-9-3-5-10(6-4-9)15(16,17)18/h3-6,8,11-12,19H,7H2,1-2H3,(H,20,22)(H,23,24)/t11-,12+/m0/s1
InChIKeyPFVPOPNMNQZWBR-NWDGAFQWSA-N
MW409.39 g/mol
LogP0.91
Rot. Bonds6

About (2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid

(2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid (PubChem CID 11133332) has the molecular formula C15H18F3N3O5S and a molecular weight of 409.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid
PubChem CID11133332
Molecular FormulaC15H18F3N3O5S
Molecular Weight409.39 g/mol
Exact Mass409.09
IUPAC Name(2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid
SMILESCC(C)[C@H](N[C@H]1C(=O)NS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3N3O5S/c1-8(2)11(14(23)24)19-12-13(22)20-27(25,26)21(12)7-9-3-5-10(6-4-9)15(16,17)18/h3-6,8,11-12,19H,7H2,1-2H3,(H,20,22)(H,23,24)/t11-,12+/m0/s1
InChIKeyPFVPOPNMNQZWBR-NWDGAFQWSA-N
XLogP0.91
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(3R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-3-yl]amino]-3-methylbutanoic acid
CID 11026638
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 134955801
(2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide
CID 66591248
N-(1-amino-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 65191111
N-(3-methylbutan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]acetamide
CID 60702100
(2R)-3-methyl-2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butanoic acid
CID 119368130
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide
CID 17412729

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid (CID 11133332) is (2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid is CC(C)[C@H](N[C@H]1C(=O)NS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid?
The InChIKey is PFVPOPNMNQZWBR-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H18F3N3O5S/c1-8(2)11(14(23)24)19-12-13(22)20-27(25,26)21(12)7-9-3-5-10(6-4-9)15(16,17)18/h3-6,8,11-12,19H,7H2,1-2H3,(H,20,22)(H,23,24)/t11-,12+/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid?
(2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid has a molecular weight of 409.39 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(3R)-1,1,4-trioxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidin-3-yl]amino]butanoic acid is sourced from PubChem (CID 11133332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).