(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride

C47H49Cl2N5O10S — CID 161491706

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(O)cc1.COC(=O)[C@H](Cc1ccc(O)cc1)Nc1ncc(-c2ccccc2)s1.Cl.Clc1ncc(-c2ccccc2)o1.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C19H18N2O3S.C10H13NO3.C9H6ClNO.C9H11NO3.ClH/c1-24-18(23)16(11-13-7-9-15(22)10-8-13)21-19-20-12-17(25-19)14-5-3-2-4-6-14;1-14-10(13)9(11)6-7-2-4-8(12)5-3-7;10-9-11-6-8(12-9)7-4-2-1-3-5-7;10-8(9(12)13)5-6-1-3-7(11)4-2-6;/h2-10,12,16,22H,11H2,1H3,(H,20,21);2-5,9,12H,6,11H2,1H3;1-6H;1-4,8,11H,5,10H2,(H,12,13);1H/t16-;9-;;8-;/m00.0./s1
InChIKeyWROCPIJFMOHATL-SYAINBPESA-N
MW946.91 g/mol
LogP7.91
Rot. Bonds13

About (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride (PubChem CID 161491706) has the molecular formula C47H49Cl2N5O10S and a molecular weight of 946.91 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride
PubChem CID161491706
Molecular FormulaC47H49Cl2N5O10S
Molecular Weight946.91 g/mol
Exact Mass945.26
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(O)cc1.COC(=O)[C@H](Cc1ccc(O)cc1)Nc1ncc(-c2ccccc2)s1.Cl.Clc1ncc(-c2ccccc2)o1.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C19H18N2O3S.C10H13NO3.C9H6ClNO.C9H11NO3.ClH/c1-24-18(23)16(11-13-7-9-15(22)10-8-13)21-19-20-12-17(25-19)14-5-3-2-4-6-14;1-14-10(13)9(11)6-7-2-4-8(12)5-3-7;10-9-11-6-8(12-9)7-4-2-1-3-5-7;10-8(9(12)13)5-6-1-3-7(11)4-2-6;/h2-10,12,16,22H,11H2,1H3,(H,20,21);2-5,9,12H,6,11H2,1H3;1-6H;1-4,8,11H,5,10H2,(H,12,13);1H/t16-;9-;;8-;/m00.0./s1
InChIKeyWROCPIJFMOHATL-SYAINBPESA-N
XLogP7.91
TPSA253.58 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500946.91
LogP ≤ 57.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride with MolForge

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate
CID 86606580
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate
CID 59018528
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate
CID 11642150
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride (CID 161491706) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccc(O)cc1.COC(=O)[C@H](Cc1ccc(O)cc1)Nc1ncc(-c2ccccc2)s1.Cl.Clc1ncc(-c2ccccc2)o1.N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride?
The InChIKey is WROCPIJFMOHATL-SYAINBPESA-N. The full InChI is InChI=1S/C19H18N2O3S.C10H13NO3.C9H6ClNO.C9H11NO3.ClH/c1-24-18(23)16(11-13-7-9-15(22)10-8-13)21-19-20-12-17(25-19)14-5-3-2-4-6-14;1-14-10(13)9(11)6-7-2-4-8(12)5-3-7;10-9-11-6-8(12-9)7-4-2-1-3-5-7;10-8(9(12)13)5-6-1-3-7(11)4-2-6;/h2-10,12,16,22H,11H2,1H3,(H,20,21);2-5,9,12H,6,11H2,1H3;1-6H;1-4,8,11H,5,10H2,(H,12,13);1H/t16-;9-;;8-;/m00.0./s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride has a molecular weight of 946.91 g/mol, XLogP of 7.91, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride is sourced from PubChem (CID 161491706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).