methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate

C9H18BrNO2S — CID 103265842

IUPACmethyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate
SMILESCOC(=O)C(Br)CNC(C)CCSC
InChIInChI=1S/C9H18BrNO2S/c1-7(4-5-14-3)11-6-8(10)9(12)13-2/h7-8,11H,4-6H2,1-3H3
InChIKeyIIVWKYPOSMKXGW-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.65
Rot. Bonds7

About methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate

methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate (PubChem CID 103265842) has the molecular formula C9H18BrNO2S and a molecular weight of 284.22 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate
PubChem CID103265842
Molecular FormulaC9H18BrNO2S
Molecular Weight284.22 g/mol
Exact Mass283.02
IUPAC Namemethyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate
SMILESCOC(=O)C(Br)CNC(C)CCSC
InChIInChI=1S/C9H18BrNO2S/c1-7(4-5-14-3)11-6-8(10)9(12)13-2/h7-8,11H,4-6H2,1-3H3
InChIKeyIIVWKYPOSMKXGW-UHFFFAOYSA-N
XLogP1.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate
CID 103262216
methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate
CID 103247206
methyl 2-bromo-3-(1-methylsulfinylpropan-2-ylamino)propanoate
CID 103264088
methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate
CID 103264917
methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate
CID 103254031
methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103265850
ethyl 2-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 115639047
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
methyl 2-methyl-4-(3-methylsulfanylpropylamino)pentanoate
CID 104646397
methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate
CID 62394214

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate (CID 103265842) is methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate is COC(=O)C(Br)CNC(C)CCSC.
What is the InChIKey of methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate?
The InChIKey is IIVWKYPOSMKXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S/c1-7(4-5-14-3)11-6-8(10)9(12)13-2/h7-8,11H,4-6H2,1-3H3.
What are the key properties of methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate?
methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate has a molecular weight of 284.22 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate is sourced from PubChem (CID 103265842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).