3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C27H23ClN2O3S — CID 123465944

IUPAC3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(Cl)ccc2-c2ccccc2)cs1
InChIInChI=1S/C27H23ClN2O3S/c1-30(26(33)20(15-25(31)32)14-18-8-4-2-5-9-18)27-29-24(17-34-27)23-16-21(28)12-13-22(23)19-10-6-3-7-11-19/h2-13,16-17,20H,14-15H2,1H3,(H,31,32)
InChIKeyAMTOKKORANSGRE-UHFFFAOYSA-N
MW491.01 g/mol
LogP6.43
Rot. Bonds8

About 3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 123465944) has the molecular formula C27H23ClN2O3S and a molecular weight of 491.01 g/mol. Its IUPAC name is 3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID123465944
Molecular FormulaC27H23ClN2O3S
Molecular Weight491.01 g/mol
Exact Mass490.11
IUPAC Name3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(Cl)ccc2-c2ccccc2)cs1
InChIInChI=1S/C27H23ClN2O3S/c1-30(26(33)20(15-25(31)32)14-18-8-4-2-5-9-18)27-29-24(17-34-27)23-16-21(28)12-13-22(23)19-10-6-3-7-11-19/h2-13,16-17,20H,14-15H2,1H3,(H,31,32)
InChIKeyAMTOKKORANSGRE-UHFFFAOYSA-N
XLogP6.43
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.01
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67210017
(3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67210076
3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209530
3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209504
(3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 87391069
3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67391567
(2R)-2-benzyl-N-[4-(5-cyano-2-phenylphenyl)-1,3-thiazol-2-yl]-N-methylbutanamide
CID 123647011
3-benzyl-4-[methyl-[4-[2-(4-morpholin-4-ylphenyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67391858
3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209870
(3R)-3-benzyl-4-[methyl-[4-[2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67209780
3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209714
(2R)-2-benzyl-N-[4-[2-[4-(dimethylamino)phenyl]phenyl]-1,3-thiazol-2-yl]-N-methylbutanamide
CID 123175954

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 123465944) is 3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(Cl)ccc2-c2ccccc2)cs1.
What is the InChIKey of 3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is AMTOKKORANSGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3S/c1-30(26(33)20(15-25(31)32)14-18-8-4-2-5-9-18)27-29-24(17-34-27)23-16-21(28)12-13-22(23)19-10-6-3-7-11-19/h2-13,16-17,20H,14-15H2,1H3,(H,31,32).
What are the key properties of 3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 491.01 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 123465944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).