2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid

C29H29N3O4S — CID 23850668

IUPAC2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2csc(N(CCc3ccccc3)Cc3ccc(C(=O)NC(C)C(=O)O)cc3)n2)cc1
InChIInChI=1S/C29H29N3O4S/c1-20(28(34)35)30-27(33)24-10-8-22(9-11-24)18-32(17-16-21-6-4-3-5-7-21)29-31-26(19-37-29)23-12-14-25(36-2)15-13-23/h3-15,19-20H,16-18H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyDRVNUPAFBZXQJZ-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.27
Rot. Bonds11

About 2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid

2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 23850668) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID23850668
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Name2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2csc(N(CCc3ccccc3)Cc3ccc(C(=O)NC(C)C(=O)O)cc3)n2)cc1
InChIInChI=1S/C29H29N3O4S/c1-20(28(34)35)30-27(33)24-10-8-22(9-11-24)18-32(17-16-21-6-4-3-5-7-21)29-31-26(19-37-29)23-12-14-25(36-2)15-13-23/h3-15,19-20H,16-18H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyDRVNUPAFBZXQJZ-UHFFFAOYSA-N
XLogP5.27
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 11526771
2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23849178
4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide
CID 23798248
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
CID 23852033
2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid
CID 23879499
N-(cyclopropylmethyl)-4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
CID 23907779
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775951
2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23880618
N-benzyl-4-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1172662
N-(2-methoxyethyl)-4-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
CID 58675065
2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23823594
2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23737840

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid (CID 23850668) is 2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid is COc1ccc(-c2csc(N(CCc3ccccc3)Cc3ccc(C(=O)NC(C)C(=O)O)cc3)n2)cc1.
What is the InChIKey of 2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is DRVNUPAFBZXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-20(28(34)35)30-27(33)24-10-8-22(9-11-24)18-32(17-16-21-6-4-3-5-7-21)29-31-26(19-37-29)23-12-14-25(36-2)15-13-23/h3-15,19-20H,16-18H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid?
2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 515.64 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23850668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).