2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid

C16H18BrNO3S — CID 66528016

IUPAC2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1ccc(-c2ccc(Br)cc2)o1)C(=O)O
InChIInChI=1S/C16H18BrNO3S/c1-22-9-8-14(16(19)20)18-10-13-6-7-15(21-13)11-2-4-12(17)5-3-11/h2-7,14,18H,8-10H2,1H3,(H,19,20)
InChIKeyRBNHBVCXTNSHAY-UHFFFAOYSA-N
MW384.30 g/mol
LogP4.01
Rot. Bonds8

About 2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid

2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66528016) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66528016
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC Name2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1ccc(-c2ccc(Br)cc2)o1)C(=O)O
InChIInChI=1S/C16H18BrNO3S/c1-22-9-8-14(16(19)20)18-10-13-6-7-15(21-13)11-2-4-12(17)5-3-11/h2-7,14,18H,8-10H2,1H3,(H,19,20)
InChIKeyRBNHBVCXTNSHAY-UHFFFAOYSA-N
XLogP4.01
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124815
(2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 99796579
2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid
CID 120510242
(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
N-[[5-(4-bromophenyl)furan-2-yl]methyl]butan-2-amine
CID 4723768
(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 95003392
4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid
CID 66525799
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2,2-diphenylacetamide
CID 17335196
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methylcyclopropane-1-carboxamide
CID 24588410
CID 71501963
CID 71501963
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methoxyacetamide
CID 47140638

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid (CID 66528016) is 2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid is CSCCC(NCc1ccc(-c2ccc(Br)cc2)o1)C(=O)O.
What is the InChIKey of 2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is RBNHBVCXTNSHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S/c1-22-9-8-14(16(19)20)18-10-13-6-7-15(21-13)11-2-4-12(17)5-3-11/h2-7,14,18H,8-10H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 384.30 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66528016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).