(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid

C16H13Br4NO4 — CID 18728967

IUPAC(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid
SMILESO=C(O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H13Br4NO4/c17-9-1-7(2-10(18)14(9)22)5-13(16(24)25)21-6-8-3-11(19)15(23)12(20)4-8/h1-4,13,21-23H,5-6H2,(H,24,25)/t13-/m0/s1
InChIKeyMQGZWOFMPTYSLC-ZDUSSCGKSA-N
MW602.90 g/mol
LogP4.93
Rot. Bonds6

About (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid

(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid (PubChem CID 18728967) has the molecular formula C16H13Br4NO4 and a molecular weight of 602.90 g/mol. Its IUPAC name is (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid
PubChem CID18728967
Molecular FormulaC16H13Br4NO4
Molecular Weight602.90 g/mol
Exact Mass598.76
IUPAC Name(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid
SMILESO=C(O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H13Br4NO4/c17-9-1-7(2-10(18)14(9)22)5-13(16(24)25)21-6-8-3-11(19)15(23)12(20)4-8/h1-4,13,21-23H,5-6H2,(H,24,25)/t13-/m0/s1
InChIKeyMQGZWOFMPTYSLC-ZDUSSCGKSA-N
XLogP4.93
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.90
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid
CID 142778160
2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
CID 142776546
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium
CID 23427668
(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 70477172
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid
CID 67294405
3-(4-hydroxyphenyl)-2-[(3-hydroxyphenyl)methylamino]propanoic acid
CID 82364579
2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 102563008
2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid
CID 115144374
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid (CID 18728967) is (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid is O=C(O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid?
The InChIKey is MQGZWOFMPTYSLC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13Br4NO4/c17-9-1-7(2-10(18)14(9)22)5-13(16(24)25)21-6-8-3-11(19)15(23)12(20)4-8/h1-4,13,21-23H,5-6H2,(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid?
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid has a molecular weight of 602.90 g/mol, XLogP of 4.93, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 18728967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).