(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

C44H42Cl2N4O8S2 — CID 159947754

IUPAC(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
SMILESCOc1cccc(C[C@H](CC(=O)O)C(=O)N(C)c2nc(-c3ccccc3Cl)cs2)c1.COc1ccccc1C[C@H](CC(=O)O)C(=O)N(C)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/2C22H21ClN2O4S/c1-25(22-24-18(13-30-22)16-8-4-5-9-17(16)23)21(28)15(12-20(26)27)11-14-7-3-6-10-19(14)29-2;1-25(22-24-19(13-30-22)17-8-3-4-9-18(17)23)21(28)15(12-20(26)27)10-14-6-5-7-16(11-14)29-2/h3-10,13,15H,11-12H2,1-2H3,(H,26,27);3-9,11,13,15H,10,12H2,1-2H3,(H,26,27)/t2*15-/m11/s1
InChIKeyOBRZYHSGFOGYPG-PZYGRECOSA-N
MW889.88 g/mol
LogP9.54
Rot. Bonds16

About (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

(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 (PubChem CID 159947754) has the molecular formula C44H42Cl2N4O8S2 and a molecular weight of 889.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159947754
Molecular FormulaC44H42Cl2N4O8S2
Molecular Weight889.88 g/mol
Exact Mass888.18
IUPAC Name(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
SMILESCOc1cccc(C[C@H](CC(=O)O)C(=O)N(C)c2nc(-c3ccccc3Cl)cs2)c1.COc1ccccc1C[C@H](CC(=O)O)C(=O)N(C)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/2C22H21ClN2O4S/c1-25(22-24-18(13-30-22)16-8-4-5-9-17(16)23)21(28)15(12-20(26)27)11-14-7-3-6-10-19(14)29-2;1-25(22-24-19(13-30-22)17-8-3-4-9-18(17)23)21(28)15(12-20(26)27)10-14-6-5-7-16(11-14)29-2/h3-10,13,15H,11-12H2,1-2H3,(H,26,27);3-9,11,13,15H,10,12H2,1-2H3,(H,26,27)/t2*15-/m11/s1
InChIKeyOBRZYHSGFOGYPG-PZYGRECOSA-N
XLogP9.54
TPSA159.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.88
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(3R)-3-benzyl-4-[[4-[2-(4-methoxyphenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67210076
3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67210017
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 75180787
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid
CID 67209599
3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209504
3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 123465944
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-(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]-cyclopropylamino]-4-oxobutanoic acid
CID 67210175
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-[[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(C[C@H](CC(=O)O)C(=O)N(C)c2nc(-c3ccccc3Cl)cs2)c1.COc1ccccc1C[C@H](CC(=O)O)C(=O)N(C)c1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of (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?
The InChIKey is OBRZYHSGFOGYPG-PZYGRECOSA-N. The full InChI is InChI=1S/2C22H21ClN2O4S/c1-25(22-24-18(13-30-22)16-8-4-5-9-17(16)23)21(28)15(12-20(26)27)11-14-7-3-6-10-19(14)29-2;1-25(22-24-19(13-30-22)17-8-3-4-9-18(17)23)21(28)15(12-20(26)27)10-14-6-5-7-16(11-14)29-2/h3-10,13,15H,11-12H2,1-2H3,(H,26,27);3-9,11,13,15H,10,12H2,1-2H3,(H,26,27)/t2*15-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 889.88 g/mol, XLogP of 9.54, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159947754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).