2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid

C28H27N3O3S — CID 23823594

IUPAC2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1sc(N(Cc2ccccc2)Cc2ccc(C(=O)NC(C)C(=O)O)cc2)nc1-c1ccccc1
InChIInChI=1S/C28H27N3O3S/c1-19(27(33)34)29-26(32)24-15-13-22(14-16-24)18-31(17-21-9-5-3-6-10-21)28-30-25(20(2)35-28)23-11-7-4-8-12-23/h3-16,19H,17-18H2,1-2H3,(H,29,32)(H,33,34)
InChIKeySBWUOSTXSOXFHO-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.53
Rot. Bonds9

About 2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid

2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 23823594) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID23823594
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCc1sc(N(Cc2ccccc2)Cc2ccc(C(=O)NC(C)C(=O)O)cc2)nc1-c1ccccc1
InChIInChI=1S/C28H27N3O3S/c1-19(27(33)34)29-26(32)24-15-13-22(14-16-24)18-31(17-21-9-5-3-6-10-21)28-30-25(20(2)35-28)23-11-7-4-8-12-23/h3-16,19H,17-18H2,1-2H3,(H,29,32)(H,33,34)
InChIKeySBWUOSTXSOXFHO-UHFFFAOYSA-N
XLogP5.53
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23849178
2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid
CID 23990867
methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate
CID 67146155
2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 23850668
2-[[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)-ethylamino]methyl]benzoyl]amino]-4-methylpentanoic acid
CID 23962992
[2-[bis[(4-methoxyphenyl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone
CID 135139835
2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 11526771
3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775938
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23880618
[2-[2-[(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-[(4-methylphenyl)methyl]amino]ethyl-[(4-methylphenyl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone
CID 25146831

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid (CID 23823594) is 2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid is Cc1sc(N(Cc2ccccc2)Cc2ccc(C(=O)NC(C)C(=O)O)cc2)nc1-c1ccccc1.
What is the InChIKey of 2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is SBWUOSTXSOXFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-19(27(33)34)29-26(32)24-15-13-22(14-16-24)18-31(17-21-9-5-3-6-10-21)28-30-25(20(2)35-28)23-11-7-4-8-12-23/h3-16,19H,17-18H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid?
2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 485.61 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23823594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).