(2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C20H25N3O5S — CID 55936404

IUPAC(2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCc2csc(NC(C)=O)n2)C(C)C)cc1
InChIInChI=1S/C20H25N3O5S/c1-5-27-16-8-6-14(7-9-16)18(25)23-17(12(2)3)19(26)28-10-15-11-29-20(22-15)21-13(4)24/h6-9,11-12,17H,5,10H2,1-4H3,(H,23,25)(H,21,22,24)/t17-/m0/s1
InChIKeyJENUMABXNCNEAN-KRWDZBQOSA-N
MW419.50 g/mol
LogP3.00
Rot. Bonds9

About (2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

(2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55936404) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55936404
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name(2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OCc2csc(NC(C)=O)n2)C(C)C)cc1
InChIInChI=1S/C20H25N3O5S/c1-5-27-16-8-6-14(7-9-16)18(25)23-17(12(2)3)19(26)28-10-15-11-29-20(22-15)21-13(4)24/h6-9,11-12,17H,5,10H2,1-4H3,(H,23,25)(H,21,22,24)/t17-/m0/s1
InChIKeyJENUMABXNCNEAN-KRWDZBQOSA-N
XLogP3.00
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305941
(5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55925620
1-[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55950991
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55937071
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305857
2-(2-acetamido-1,3-thiazol-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 18568208
N-[1-(4-ethoxyphenyl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 55473945
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567266
ethyl 2-[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 26246877
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide
CID 77039288

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 55936404) is (2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)N[C@H](C(=O)OCc2csc(NC(C)=O)n2)C(C)C)cc1.
What is the InChIKey of (2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is JENUMABXNCNEAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-5-27-16-8-6-14(7-9-16)18(25)23-17(12(2)3)19(26)28-10-15-11-29-20(22-15)21-13(4)24/h6-9,11-12,17H,5,10H2,1-4H3,(H,23,25)(H,21,22,24)/t17-/m0/s1.
What are the key properties of (2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
(2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 419.50 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-1,3-thiazol-4-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55936404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).