(2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid

C22H20F2N4O4S — CID 67354364

IUPAC(2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1csc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1)C(=O)O
InChIInChI=1S/C22H20F2N4O4S/c1-11(2)18(21(30)31)28-19(29)17-10-33-20(26-17)12-3-6-14(7-4-12)25-22(32)27-16-8-5-13(23)9-15(16)24/h3-11,18H,1-2H3,(H,28,29)(H,30,31)(H2,25,27,32)/t18-/m0/s1
InChIKeyOPOHUDZSEADSSA-SFHVURJKSA-N
MW474.49 g/mol
LogP4.57
Rot. Bonds7

About (2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 67354364) has the molecular formula C22H20F2N4O4S and a molecular weight of 474.49 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID67354364
Molecular FormulaC22H20F2N4O4S
Molecular Weight474.49 g/mol
Exact Mass474.12
IUPAC Name(2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1csc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1)C(=O)O
InChIInChI=1S/C22H20F2N4O4S/c1-11(2)18(21(30)31)28-19(29)17-10-33-20(26-17)12-3-6-14(7-4-12)25-22(32)27-16-8-5-13(23)9-15(16)24/h3-11,18H,1-2H3,(H,28,29)(H,30,31)(H2,25,27,32)/t18-/m0/s1
InChIKeyOPOHUDZSEADSSA-SFHVURJKSA-N
XLogP4.57
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
CID 67352415
N-(2,4-difluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 4529483
2-[[2-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid
CID 68574827
N-(2-fluoro-4-methylphenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 9455109
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52933908
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
(2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119360719
(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52933907
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 18229378
methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352410
2-[4-[(2,4-difluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46065831

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid (CID 67354364) is (2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1csc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is OPOHUDZSEADSSA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20F2N4O4S/c1-11(2)18(21(30)31)28-19(29)17-10-33-20(26-17)12-3-6-14(7-4-12)25-22(32)27-16-8-5-13(23)9-15(16)24/h3-11,18H,1-2H3,(H,28,29)(H,30,31)(H2,25,27,32)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 474.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 67354364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).