benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C25H29N3O6S — CID 102297959

IUPACbenzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCOc1ccc2nc(NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)sc2c1
InChIInChI=1S/C25H29N3O6S/c1-5-32-17-11-12-18-20(13-17)35-23(26-18)28-21(29)14-19(27-24(31)34-25(2,3)4)22(30)33-15-16-9-7-6-8-10-16/h6-13,19H,5,14-15H2,1-4H3,(H,27,31)(H,26,28,29)/t19-/m0/s1
InChIKeyKYTJIXAUNLDVSZ-IBGZPJMESA-N
MW499.59 g/mol
LogP4.66
Rot. Bonds9

About benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 102297959) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID102297959
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Namebenzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCOc1ccc2nc(NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)sc2c1
InChIInChI=1S/C25H29N3O6S/c1-5-32-17-11-12-18-20(13-17)35-23(26-18)28-21(29)14-19(27-24(31)34-25(2,3)4)22(30)33-15-16-9-7-6-8-10-16/h6-13,19H,5,14-15H2,1-4H3,(H,27,31)(H,26,28,29)/t19-/m0/s1
InChIKeyKYTJIXAUNLDVSZ-IBGZPJMESA-N
XLogP4.66
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108761711
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate
CID 4001566
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 5197177
N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
CID 56523125
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 9124163
(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119672163
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 102297959) is benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CCOc1ccc2nc(NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)sc2c1.
What is the InChIKey of benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is KYTJIXAUNLDVSZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-5-32-17-11-12-18-20(13-17)35-23(26-18)28-21(29)14-19(27-24(31)34-25(2,3)4)22(30)33-15-16-9-7-6-8-10-16/h6-13,19H,5,14-15H2,1-4H3,(H,27,31)(H,26,28,29)/t19-/m0/s1.
What are the key properties of benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 499.59 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 102297959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).