4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid

C15H22BrNO2S — CID 64710033

IUPAC4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)Sc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H22BrNO2S/c1-4-9-17-15(3,14(18)19)10-11(2)20-13-7-5-12(16)6-8-13/h5-8,11,17H,4,9-10H2,1-3H3,(H,18,19)
InChIKeySQSULGWEAHEGHE-UHFFFAOYSA-N
MW360.32 g/mol
LogP4.16
Rot. Bonds8

About 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid

4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid (PubChem CID 64710033) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
PubChem CID64710033
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)Sc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H22BrNO2S/c1-4-9-17-15(3,14(18)19)10-11(2)20-13-7-5-12(16)6-8-13/h5-8,11,17H,4,9-10H2,1-3H3,(H,18,19)
InChIKeySQSULGWEAHEGHE-UHFFFAOYSA-N
XLogP4.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
CID 64710227
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentan-1-ol
CID 64820388
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64703316
4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64712032
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile
CID 64712096
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid
CID 107782178
2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid
CID 64712091
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64704732
ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64710615
4-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanamide
CID 64712171
2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
CID 64711047
2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanoic acid
CID 64705135

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid (CID 64710033) is 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid is CCCNC(C)(CC(C)Sc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
The InChIKey is SQSULGWEAHEGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-4-9-17-15(3,14(18)19)10-11(2)20-13-7-5-12(16)6-8-13/h5-8,11,17H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid has a molecular weight of 360.32 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid is sourced from PubChem (CID 64710033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).