2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid

C13H15N3O2S — CID 104527434

IUPAC2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(CNc2nc(C(N)C(=O)O)cs2)cc1
InChIInChI=1S/C13H15N3O2S/c1-8-2-4-9(5-3-8)6-15-13-16-10(7-19-13)11(14)12(17)18/h2-5,7,11H,6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyCCLSROMOKKLBFH-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.15
Rot. Bonds5

About 2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid

2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 104527434) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID104527434
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(CNc2nc(C(N)C(=O)O)cs2)cc1
InChIInChI=1S/C13H15N3O2S/c1-8-2-4-9(5-3-8)6-15-13-16-10(7-19-13)11(14)12(17)18/h2-5,7,11H,6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyCCLSROMOKKLBFH-UHFFFAOYSA-N
XLogP2.15
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-[2-[(5-methylthiophen-2-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527796
2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527787
2-amino-2-[2-[(5-bromothiophen-2-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527975
2-amino-2-[2-(2,2-dimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 103466449
2-amino-2-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 104528076
2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527437
2-amino-2-[2-[4-(dimethylamino)butylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527655
2-amino-2-[2-[2-(methylsulfamoyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 106343003
2-amino-2-[2-(3-methylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527323
2-amino-2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 104528096
2-amino-2-[2-(3,3-dimethylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104830469
2-amino-2-[2-(4-tert-butylanilino)-1,3-thiazol-4-yl]acetic acid
CID 104527370

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid (CID 104527434) is 2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid is Cc1ccc(CNc2nc(C(N)C(=O)O)cs2)cc1.
What is the InChIKey of 2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CCLSROMOKKLBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-2-4-9(5-3-8)6-15-13-16-10(7-19-13)11(14)12(17)18/h2-5,7,11H,6,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 277.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104527434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).