2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid

C15H18N2O2S — CID 106489403

IUPAC2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid
SMILESCc1ncsc1CCC(CN)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H18N2O2S/c1-11-13(20-10-17-11)7-8-15(9-16,14(18)19)12-5-3-2-4-6-12/h2-6,10H,7-9,16H2,1H3,(H,18,19)
InChIKeyTYQSWVMMMUWWGA-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.37
Rot. Bonds6

About 2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid

2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid (PubChem CID 106489403) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid
PubChem CID106489403
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid
SMILESCc1ncsc1CCC(CN)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H18N2O2S/c1-11-13(20-10-17-11)7-8-15(9-16,14(18)19)12-5-3-2-4-6-12/h2-6,10H,7-9,16H2,1H3,(H,18,19)
InChIKeyTYQSWVMMMUWWGA-UHFFFAOYSA-N
XLogP2.37
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-carbamoyl-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
CID 114899727
2-ethoxycarbonyl-2-ethyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
CID 103974382
2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butan-2-amine
CID 65015632
2-(aminomethyl)-2-phenyl-4-pyridin-3-ylbutanoic acid
CID 106489353
4-methylbenzoic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol
CID 175030808
2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone
CID 126832961
2-(aminomethyl)-5-methoxy-2-phenylpentanoic acid
CID 106489362
diethyl 2-ethyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]propanedioate
CID 103972970
5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole
CID 79452852
2-(4-methyl-1,3-thiazol-5-yl)ethanamine;dihydrobromide
CID 53398787
2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-phenylpropanoic acid
CID 106489364
2-(aminomethyl)-3-(2-methylphenyl)-2-phenylpropanoic acid
CID 106489346

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid (CID 106489403) is 2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid is Cc1ncsc1CCC(CN)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid?
The InChIKey is TYQSWVMMMUWWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-13(20-10-17-11)7-8-15(9-16,14(18)19)12-5-3-2-4-6-12/h2-6,10H,7-9,16H2,1H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid?
2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid has a molecular weight of 290.39 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid is sourced from PubChem (CID 106489403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).