3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid

C22H27N3O5S — CID 166594189

IUPAC3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N(CCC(=O)O)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C22H27N3O5S/c1-22(2,3)30-21(29)25-12-4-5-17(25)20(28)24(13-10-18(26)27)16-8-6-15(7-9-16)19-23-11-14-31-19/h6-9,11,14,17H,4-5,10,12-13H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyIWNQGUJWSUUNCC-KRWDZBQOSA-N
MW445.54 g/mol
LogP4.02
Rot. Bonds6

About 3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid

3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid (PubChem CID 166594189) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid
PubChem CID166594189
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N(CCC(=O)O)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C22H27N3O5S/c1-22(2,3)30-21(29)25-12-4-5-17(25)20(28)24(13-10-18(26)27)16-8-6-15(7-9-16)19-23-11-14-31-19/h6-9,11,14,17H,4-5,10,12-13H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyIWNQGUJWSUUNCC-KRWDZBQOSA-N
XLogP4.02
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-methyl-2,5-dioxopyrrol-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 137648730
ethyl (S)-3-(N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamido)propanoate
CID 166594187
tert-butyl (S)-2-((3-ethoxy-3-oxopropyl)(4-(thiazol-2-yl)phenyl)carbamoyl)pyrrolidine-1-carboxylate
CID 166594188
(S)-N-(3-(dimethylamino)-3-oxopropyl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamide
CID 166594190
(S)-1-((S)-2-amino-3,3-dimethylbutanoyl)-N-(3-(dimethylamino)-3-oxopropyl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamide
CID 166594191
(S)-N-(non-8-yn-1-yl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamide
CID 166594201
tert-butyl (S)-2-(non-8-yn-1-yl(4-(thiazol-2-yl)phenyl)carbamoyl)pyrrolidine-1-carboxylate
CID 166594202
1-(azetidin-1-yl)-2-[N-methyl-4-(1,3-thiazol-2-yl)anilino]ethanone
CID 122154585
N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110289999
1-[(2-fluorophenyl)methyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 110628959
methyl (2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoate
CID 53987842
tert-butyl N-[(2S)-1-[[(3S)-1-[2-cyano-4-(1,3-thiazol-2-yl)phenyl]pyrrolidin-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 68396349

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid?
The IUPAC name of 3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid (CID 166594189) is 3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid?
The canonical SMILES for 3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N(CCC(=O)O)c1ccc(-c2nccs2)cc1.
What is the InChIKey of 3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid?
The InChIKey is IWNQGUJWSUUNCC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-22(2,3)30-21(29)25-12-4-5-17(25)20(28)24(13-10-18(26)27)16-8-6-15(7-9-16)19-23-11-14-31-19/h6-9,11,14,17H,4-5,10,12-13H2,1-3H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid?
3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid has a molecular weight of 445.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)anilino]propanoic acid is sourced from PubChem (CID 166594189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).