ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate

C19H22FN3O4S — CID 26246877

IUPACethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)n1
InChIInChI=1S/C19H22FN3O4S/c1-4-27-15(24)9-14-10-28-19(21-14)23-18(26)16(11(2)3)22-17(25)12-5-7-13(20)8-6-12/h5-8,10-11,16H,4,9H2,1-3H3,(H,22,25)(H,21,23,26)/t16-/m0/s1
InChIKeyVVEQWSPSSDCNLZ-INIZCTEOSA-N
MW407.47 g/mol
LogP2.78
Rot. Bonds8

About ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 26246877) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID26246877
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Nameethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)n1
InChIInChI=1S/C19H22FN3O4S/c1-4-27-15(24)9-14-10-28-19(21-14)23-18(26)16(11(2)3)22-17(25)12-5-7-13(20)8-6-12/h5-8,10-11,16H,4,9H2,1-3H3,(H,22,25)(H,21,23,26)/t16-/m0/s1
InChIKeyVVEQWSPSSDCNLZ-INIZCTEOSA-N
XLogP2.78
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 24598315
ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16962082
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725
ethyl 2-[2-[(4-propan-2-ylsulfanylbenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 55821879
ethyl 2-[2-[[4-(2-ethylbutanoylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 17309220
ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18913116
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 4805935
ethyl 2-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 119672769
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
4-methyl-N-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 42909198
4-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2679236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 26246877) is ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)n1.
What is the InChIKey of ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is VVEQWSPSSDCNLZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-4-27-15(24)9-14-10-28-19(21-14)23-18(26)16(11(2)3)22-17(25)12-5-7-13(20)8-6-12/h5-8,10-11,16H,4,9H2,1-3H3,(H,22,25)(H,21,23,26)/t16-/m0/s1.
What are the key properties of ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 407.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 26246877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).