(2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid

C14H14BrNO4 — CID 61389773

IUPAC(2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc2cccc(Br)c2o1)C(=O)O
InChIInChI=1S/C14H14BrNO4/c1-7(2)11(14(18)19)16-13(17)10-6-8-4-3-5-9(15)12(8)20-10/h3-7,11H,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyLALMMZCIZMSIET-NSHDSACASA-N
MW340.17 g/mol
LogP3.03
Rot. Bonds4

About (2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 61389773) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is (2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID61389773
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name(2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc2cccc(Br)c2o1)C(=O)O
InChIInChI=1S/C14H14BrNO4/c1-7(2)11(14(18)19)16-13(17)10-6-8-4-3-5-9(15)12(8)20-10/h3-7,11H,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyLALMMZCIZMSIET-NSHDSACASA-N
XLogP3.03
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(7-bromo-1-benzofuran-2-carbonyl)amino]pentanoic acid
CID 61389922
7-bromo-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102914484
(2S,3S)-3-methyl-2-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid
CID 119194155
N-[1-(3-acetamidophenyl)ethyl]-7-bromo-1-benzofuran-2-carboxamide
CID 42960778
4-[(7-bromo-1-benzofuran-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107832339
N-(4-acetamidophenyl)-7-bromo-1-benzofuran-2-carboxamide
CID 39705718
N-benzyl-7-bromo-1-benzofuran-2-carboxamide
CID 38885383
7-bromo-N-(2-methyl-6-propan-2-ylphenyl)-1-benzofuran-2-carboxamide
CID 38899371
7-bromo-N-(2-methylsulfanylphenyl)-1-benzofuran-2-carboxamide
CID 46450792
7-bromo-N-(1-piperidin-3-ylethyl)-1-benzofuran-2-carboxamide
CID 62046555
7-bromo-N-(4-methylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 38912077
7-bromo-1-benzofuran-2-carboxamide
CID 47331810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid (CID 61389773) is (2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cc2cccc(Br)c2o1)C(=O)O.
What is the InChIKey of (2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is LALMMZCIZMSIET-NSHDSACASA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-7(2)11(14(18)19)16-13(17)10-6-8-4-3-5-9(15)12(8)20-10/h3-7,11H,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 340.17 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-bromo-1-benzofuran-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 61389773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).