methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate

C16H24BrNO2S — CID 64704927

IUPACmethyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1cccc(Br)c1)NC(C)C
InChIInChI=1S/C16H24BrNO2S/c1-11(2)18-16(4,15(19)20-5)10-12(3)21-14-8-6-7-13(17)9-14/h6-9,11-12,18H,10H2,1-5H3
InChIKeyYGYDJVSMLJUVTN-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.25
Rot. Bonds7

About methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate

methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate (PubChem CID 64704927) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
PubChem CID64704927
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC Namemethyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1cccc(Br)c1)NC(C)C
InChIInChI=1S/C16H24BrNO2S/c1-11(2)18-16(4,15(19)20-5)10-12(3)21-14-8-6-7-13(17)9-14/h6-9,11-12,18H,10H2,1-5H3
InChIKeyYGYDJVSMLJUVTN-UHFFFAOYSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64704732
methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate
CID 64703307
4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol
CID 64806731
methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64703569
methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 107781939
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62804447
methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
CID 64709746
2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
CID 64711047
methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
CID 64711192
methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 64703168
4-(3-bromophenyl)sulfanyl-N-methylpentan-2-amine
CID 64704253
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 113436572

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate?
The IUPAC name of methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate (CID 64704927) is methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate is COC(=O)C(C)(CC(C)Sc1cccc(Br)c1)NC(C)C.
What is the InChIKey of methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate?
The InChIKey is YGYDJVSMLJUVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-11(2)18-16(4,15(19)20-5)10-12(3)21-14-8-6-7-13(17)9-14/h6-9,11-12,18H,10H2,1-5H3.
What are the key properties of methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate?
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate has a molecular weight of 374.34 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 64704927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).