(2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid

C11H14BrNO4 — CID 119361530

IUPAC(2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1coc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO4/c1-6(2)3-8(11(15)16)13-10(14)7-4-9(12)17-5-7/h4-6,8H,3H2,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyVHMDZKOHQHMLLZ-QMMMGPOBSA-N
MW304.14 g/mol
LogP2.27
Rot. Bonds5

About (2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119361530) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is (2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119361530
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name(2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1coc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO4/c1-6(2)3-8(11(15)16)13-10(14)7-4-9(12)17-5-7/h4-6,8H,3H2,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1
InChIKeyVHMDZKOHQHMLLZ-QMMMGPOBSA-N
XLogP2.27
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-bromofuran-3-carbonyl)amino]-3-methylbutanoic acid
CID 119360100
2-[(5-bromothiophene-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353273
3-[(5-bromofuran-3-carbonyl)amino]-2-methylpropanoic acid
CID 115731390
(2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 119361264
(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 113460489
(2R)-2-[(5-bromofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 30077278
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119188311
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
(2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid
CID 104978924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid (CID 119361530) is (2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1coc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is VHMDZKOHQHMLLZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14BrNO4/c1-6(2)3-8(11(15)16)13-10(14)7-4-9(12)17-5-7/h4-6,8H,3H2,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 304.14 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).