(2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid

C14H14BrNO5 — CID 107822156

IUPAC(2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid
SMILESCc1c(C(=O)N[C@@H](CCO)C(=O)O)oc2ccc(Br)cc12
InChIInChI=1S/C14H14BrNO5/c1-7-9-6-8(15)2-3-11(9)21-12(7)13(18)16-10(4-5-17)14(19)20/h2-3,6,10,17H,4-5H2,1H3,(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyHWIRLNOPPONSDJ-JTQLQIEISA-N
MW356.17 g/mol
LogP2.07
Rot. Bonds5

About (2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid

(2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid (PubChem CID 107822156) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid
PubChem CID107822156
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name(2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid
SMILESCc1c(C(=O)N[C@@H](CCO)C(=O)O)oc2ccc(Br)cc12
InChIInChI=1S/C14H14BrNO5/c1-7-9-6-8(15)2-3-11(9)21-12(7)13(18)16-10(4-5-17)14(19)20/h2-3,6,10,17H,4-5H2,1H3,(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyHWIRLNOPPONSDJ-JTQLQIEISA-N
XLogP2.07
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid with MolForge

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Related Compounds

(2R)-4-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 107822987
5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 79246940
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxybutanoic acid
CID 120702425
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 107847340
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 43357642
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
4-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 62480713
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methoxypropanoic acid
CID 81085318
5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 103767302
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
N-(1-amino-2,3-dimethylbutan-2-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 119606119
2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 113295962

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid (CID 107822156) is (2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid is Cc1c(C(=O)N[C@@H](CCO)C(=O)O)oc2ccc(Br)cc12.
What is the InChIKey of (2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid?
The InChIKey is HWIRLNOPPONSDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14BrNO5/c1-7-9-6-8(15)2-3-11(9)21-12(7)13(18)16-10(4-5-17)14(19)20/h2-3,6,10,17H,4-5H2,1H3,(H,16,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid?
(2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid has a molecular weight of 356.17 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).