(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid

C12H11BrFNO6 — CID 112732904

IUPAC(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)COc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H11BrFNO6/c13-6-1-2-9(7(14)3-6)21-5-10(16)15-8(12(19)20)4-11(17)18/h1-3,8H,4-5H2,(H,15,16)(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyRKJRSQWTKQFMEP-QMMMGPOBSA-N
MW364.12 g/mol
LogP1.01
Rot. Bonds7

About (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid

(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid (PubChem CID 112732904) has the molecular formula C12H11BrFNO6 and a molecular weight of 364.12 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid
PubChem CID112732904
Molecular FormulaC12H11BrFNO6
Molecular Weight364.12 g/mol
Exact Mass362.98
IUPAC Name(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)COc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H11BrFNO6/c13-6-1-2-9(7(14)3-6)21-5-10(16)15-8(12(19)20)4-11(17)18/h1-3,8H,4-5H2,(H,15,16)(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyRKJRSQWTKQFMEP-QMMMGPOBSA-N
XLogP1.01
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid
CID 112732923
(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid
CID 107144003
2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid
CID 78910308
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
CID 78910185
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid
CID 91647068
2-(4-bromo-2-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 47113835
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80749171
N-[bis(4-methoxyphenyl)methyl]-2-(4-bromo-2-fluorophenoxy)acetamide
CID 27716942
(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid
CID 112732976
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 54991092
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-fluorophenoxy)acetohydrazide
CID 26929895
(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307164

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid (CID 112732904) is (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)COc1ccc(Br)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid?
The InChIKey is RKJRSQWTKQFMEP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11BrFNO6/c13-6-1-2-9(7(14)3-6)21-5-10(16)15-8(12(19)20)4-11(17)18/h1-3,8H,4-5H2,(H,15,16)(H,17,18)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid?
(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid has a molecular weight of 364.12 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid is sourced from PubChem (CID 112732904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).