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

C14H17BrFNO4 — CID 107144003

IUPAC(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)COc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C14H17BrFNO4/c1-2-3-4-11(14(19)20)17-13(18)8-21-12-6-5-9(15)7-10(12)16/h5-7,11H,2-4,8H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyYYHHALMRZSCQHC-NSHDSACASA-N
MW362.20 g/mol
LogP2.73
Rot. Bonds8

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

(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid (PubChem CID 107144003) has the molecular formula C14H17BrFNO4 and a molecular weight of 362.20 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid
PubChem CID107144003
Molecular FormulaC14H17BrFNO4
Molecular Weight362.20 g/mol
Exact Mass361.03
IUPAC Name(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)COc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C14H17BrFNO4/c1-2-3-4-11(14(19)20)17-13(18)8-21-12-6-5-9(15)7-10(12)16/h5-7,11H,2-4,8H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyYYHHALMRZSCQHC-NSHDSACASA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]butanedioic acid
CID 112732904
(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107562867
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]hexanoic acid
CID 43469750
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
2-(5-bromo-2-fluorophenoxy)-N-pentan-2-ylacetamide
CID 115919130
2-(4-bromo-2-fluorophenoxy)-N-(3-methylbutyl)acetamide
CID 78766268
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411
2-(4-bromo-2-fluorophenoxy)-N-(propylcarbamoyl)acetamide
CID 2522978
(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid
CID 112732923
N-[bis(4-methoxyphenyl)methyl]-2-(4-bromo-2-fluorophenoxy)acetamide
CID 27716942
(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120614484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid (CID 107144003) is (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)COc1ccc(Br)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid?
The InChIKey is YYHHALMRZSCQHC-NSHDSACASA-N. The full InChI is InChI=1S/C14H17BrFNO4/c1-2-3-4-11(14(19)20)17-13(18)8-21-12-6-5-9(15)7-10(12)16/h5-7,11H,2-4,8H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid has a molecular weight of 362.20 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid is sourced from PubChem (CID 107144003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).