(2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid

C17H18BrNO5 — CID 119369410

IUPAC(2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(COc2ccc(Br)cc2)o1)C(=O)O
InChIInChI=1S/C17H18BrNO5/c1-10(2)15(17(21)22)19-16(20)14-8-7-13(24-14)9-23-12-5-3-11(18)4-6-12/h3-8,10,15H,9H2,1-2H3,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeyGVAFAWYAKDBZHS-OAHLLOKOSA-N
MW396.24 g/mol
LogP3.46
Rot. Bonds7

About (2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid

(2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119369410) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119369410
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Name(2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(COc2ccc(Br)cc2)o1)C(=O)O
InChIInChI=1S/C17H18BrNO5/c1-10(2)15(17(21)22)19-16(20)14-8-7-13(24-14)9-23-12-5-3-11(18)4-6-12/h3-8,10,15H,9H2,1-2H3,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeyGVAFAWYAKDBZHS-OAHLLOKOSA-N
XLogP3.46
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methylbutan-2-yl)-5-[(4-methylphenoxy)methyl]furan-2-carboxamide
CID 43048903
N-(2-amino-2-methylpropyl)-5-[(4-bromophenoxy)methyl]furan-2-carboxamide;hydrochloride
CID 119628540
5-[(4-bromophenoxy)methyl]-N-[[4-(2-methylpropanoylamino)phenyl]methyl]furan-2-carboxamide
CID 55776259
N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
CID 19413535
(2R)-2-[[5-(methanesulfonamidomethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 119369372
methyl 1-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]cyclopentane-1-carboxylate
CID 55775432
5-[(4-bromophenoxy)methyl]-N-(2,5-dimethylphenyl)furan-2-carboxamide
CID 19413541
N-methyl-5-(phenoxymethyl)furan-2-carboxamide
CID 7678218
5-(phenoxymethyl)-N-[(1R)-1-thiophen-2-ylethyl]furan-2-carboxamide
CID 33465538
N-(4-bromo-2-fluorophenyl)-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
CID 19413479
5-[(4-bromophenoxy)methyl]-N-cyclopropyl-N-(3-methylbutan-2-yl)furan-2-carboxamide
CID 55775045
N-(1-aminopropan-2-yl)-5-[(4-bromophenoxy)methyl]-N-methylfuran-2-carboxamide;hydrochloride
CID 119583540

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid (CID 119369410) is (2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)c1ccc(COc2ccc(Br)cc2)o1)C(=O)O.
What is the InChIKey of (2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is GVAFAWYAKDBZHS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18BrNO5/c1-10(2)15(17(21)22)19-16(20)14-8-7-13(24-14)9-23-12-5-3-11(18)4-6-12/h3-8,10,15H,9H2,1-2H3,(H,19,20)(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid?
(2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 396.24 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119369410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).