3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid

C21H24N4O3S — CID 123846113

IUPAC3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid
SMILESNc1ccc(CCNC(C(O)c2ccccc2)C(C(=O)O)c2csc(N)n2)cc1
InChIInChI=1S/C21H24N4O3S/c22-15-8-6-13(7-9-15)10-11-24-18(19(26)14-4-2-1-3-5-14)17(20(27)28)16-12-29-21(23)25-16/h1-9,12,17-19,24,26H,10-11,22H2,(H2,23,25)(H,27,28)
InChIKeyHWUPDVULDULKTP-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.41
Rot. Bonds9

About 3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid

3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid (PubChem CID 123846113) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid
PubChem CID123846113
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid
SMILESNc1ccc(CCNC(C(O)c2ccccc2)C(C(=O)O)c2csc(N)n2)cc1
InChIInChI=1S/C21H24N4O3S/c22-15-8-6-13(7-9-15)10-11-24-18(19(26)14-4-2-1-3-5-14)17(20(27)28)16-12-29-21(23)25-16/h1-9,12,17-19,24,26H,10-11,22H2,(H2,23,25)(H,27,28)
InChIKeyHWUPDVULDULKTP-UHFFFAOYSA-N
XLogP2.41
TPSA134.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(4-aminophenyl)ethylamino]-phenylmethanol
CID 132520187
2-(2-amino-1,3-thiazol-4-yl)-3-hydroxypentanedioic acid
CID 88674415
2-amino-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 18319720
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 140665357
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;ethane
CID 144990968
2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride
CID 21264558
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-methylpropanamide
CID 18319742
2-(2-amino-1,3-thiazol-4-yl)-N-(2-phenylethyl)acetamide
CID 3561835
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-nitrosoacetamide;hydrochloride
CID 175678791
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307
(2R)-2-[4-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]phenoxy]propanoic acid
CID 67002110
3-(4-aminophenyl)-N-(2-hydroxy-2-phenylethyl)propanamide
CID 61036910

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid?
The IUPAC name of 3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid (CID 123846113) is 3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for 3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid is Nc1ccc(CCNC(C(O)c2ccccc2)C(C(=O)O)c2csc(N)n2)cc1.
What is the InChIKey of 3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid?
The InChIKey is HWUPDVULDULKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c22-15-8-6-13(7-9-15)10-11-24-18(19(26)14-4-2-1-3-5-14)17(20(27)28)16-12-29-21(23)25-16/h1-9,12,17-19,24,26H,10-11,22H2,(H2,23,25)(H,27,28).
What are the key properties of 3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid?
3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid has a molecular weight of 412.52 g/mol, XLogP of 2.41, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethylamino]-2-(2-amino-1,3-thiazol-4-yl)-4-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 123846113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).