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

C14H17BrFNO4 — CID 61137914

IUPAC(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)COc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C14H17BrFNO4/c1-8(2)5-11(14(19)20)17-13(18)7-21-12-4-3-9(16)6-10(12)15/h3-4,6,8,11H,5,7H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyAWNBBIJWQAZQCP-NSHDSACASA-N
MW362.20 g/mol
LogP2.58
Rot. Bonds7

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

(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid (PubChem CID 61137914) has the molecular formula C14H17BrFNO4 and a molecular weight of 362.20 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
PubChem CID61137914
Molecular FormulaC14H17BrFNO4
Molecular Weight362.20 g/mol
Exact Mass361.03
IUPAC Name(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)COc1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C14H17BrFNO4/c1-8(2)5-11(14(19)20)17-13(18)7-21-12-4-3-9(16)6-10(12)15/h3-4,6,8,11H,5,7H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyAWNBBIJWQAZQCP-NSHDSACASA-N
XLogP2.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975765
(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107562867
(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964738
(E)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692919
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 60637998
2-(2-bromo-4-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 51202181
ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 61344943
(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide
CID 8733702
2-(2-bromo-4-fluorophenoxy)-N-(2-methylpropylcarbamoyl)acetamide
CID 34650983
2-(2-bromo-4-fluorophenoxy)-N-methoxyacetamide
CID 51279328
2-(2-bromo-4-fluorophenoxy)-N-[1-(4-chlorophenyl)-2-methylpropyl]acetamide
CID 18228064
2-(2-bromo-4-fluorophenoxy)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 25357467

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid (CID 61137914) is (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)COc1ccc(F)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is AWNBBIJWQAZQCP-NSHDSACASA-N. The full InChI is InChI=1S/C14H17BrFNO4/c1-8(2)5-11(14(19)20)17-13(18)7-21-12-4-3-9(16)6-10(12)15/h3-4,6,8,11H,5,7H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 362.20 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 61137914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).