tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate

C25H33N3O6S — CID 134419590

IUPACtert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate
SMILESCC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O6S/c1-16(2)22(28-23(30)20-12-11-17-9-7-8-10-19(17)27-20)24(31)26-18(13-14-35(6,32)33)15-21(29)34-25(3,4)5/h7-14,16,18,22H,15H2,1-6H3,(H,26,31)(H,28,30)/b14-13+/t18-,22?/m1/s1
InChIKeyOTHYCZXBJQCNKE-ABTSOPKGSA-N
MW503.62 g/mol
LogP2.76
Rot. Bonds9

About tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate

tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate (PubChem CID 134419590) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate
PubChem CID134419590
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Nametert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate
SMILESCC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N3O6S/c1-16(2)22(28-23(30)20-12-11-17-9-7-8-10-19(17)27-20)24(31)26-18(13-14-35(6,32)33)15-21(29)34-25(3,4)5/h7-14,16,18,22H,15H2,1-6H3,(H,26,31)(H,28,30)/b14-13+/t18-,22?/m1/s1
InChIKeyOTHYCZXBJQCNKE-ABTSOPKGSA-N
XLogP2.76
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate with MolForge

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Related Compounds

tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate
CID 91491542
tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate
CID 134419634
tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate
CID 129067283
tert-butyl (3R)-4-[[(3S,6R)-2,6-dimethyl-7-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]amino]-4,7-dioxoheptan-3-yl]amino]-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoate
CID 152828904
(E)-3-[[(2S)-2-[[2-[[(2S)-2-formamidobutanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 129271363
tert-butyl (E)-3-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]-5-methylsulfonylpent-4-enoate
CID 134322909
(E,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]-3-methylbutanoyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 44520165
tert-butyl (4S)-5-[[(2S)-3-methyl-1-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-prop-1-en-2-yloxybutanoyl]amino]pentanoate
CID 88965788
4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
CID 138523405
5-[[1-[[1-[(1-carboxy-4-methylsulfonylbut-3-en-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-quinolin-2-ylpropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 90788808
tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate
CID 135202094
3-methyl-2-(quinoline-2-carbonylamino)pentanoic acid
CID 16795877

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate?
The IUPAC name of tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate (CID 134419590) is tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate.
What is the SMILES notation for tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate?
The canonical SMILES for tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate is CC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate?
The InChIKey is OTHYCZXBJQCNKE-ABTSOPKGSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-16(2)22(28-23(30)20-12-11-17-9-7-8-10-19(17)27-20)24(31)26-18(13-14-35(6,32)33)15-21(29)34-25(3,4)5/h7-14,16,18,22H,15H2,1-6H3,(H,26,31)(H,28,30)/b14-13+/t18-,22?/m1/s1.
What are the key properties of tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate?
tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate has a molecular weight of 503.62 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3S)-3-[[3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-5-methylsulfonylpent-4-enoate is sourced from PubChem (CID 134419590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).