4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid

C20H18ClN3O3S — CID 67209599

IUPAC4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccn1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C20H18ClN3O3S/c1-24(20-23-17(12-28-20)15-7-2-3-8-16(15)21)19(27)13(11-18(25)26)10-14-6-4-5-9-22-14/h2-9,12-13H,10-11H2,1H3,(H,25,26)
InChIKeyCLVAYBGZUHUUBK-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.15
Rot. Bonds7

About 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid

4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid (PubChem CID 67209599) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid
PubChem CID67209599
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccn1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C20H18ClN3O3S/c1-24(20-23-17(12-28-20)15-7-2-3-8-16(15)21)19(27)13(11-18(25)26)10-14-6-4-5-9-22-14/h2-9,12-13H,10-11H2,1H3,(H,25,26)
InChIKeyCLVAYBGZUHUUBK-UHFFFAOYSA-N
XLogP4.15
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid with MolForge

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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
3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209504
(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid;(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 159947754
(3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67210076
3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 123465944
(3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid
CID 53302462
3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209530
3-benzyl-4-[methyl-[4-[2-(1-methyl-6-oxo-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67391567
3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
CID 67209690
3-benzyl-4-[[4-[2-[6-(2-methoxyethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209870
3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 67210175
3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209714

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid?
The IUPAC name of 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid (CID 67209599) is 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid?
The canonical SMILES for 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccn1)c1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid?
The InChIKey is CLVAYBGZUHUUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-24(20-23-17(12-28-20)15-7-2-3-8-16(15)21)19(27)13(11-18(25)26)10-14-6-4-5-9-22-14/h2-9,12-13H,10-11H2,1H3,(H,25,26).
What are the key properties of 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid?
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid has a molecular weight of 415.90 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid is sourced from PubChem (CID 67209599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).