methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate

C9H16BrNO3S — CID 3035363

IUPACmethyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCC(C)Br)NC(C)=O
InChIInChI=1S/C9H16BrNO3S/c1-6(10)4-15-5-8(9(13)14-3)11-7(2)12/h6,8H,4-5H2,1-3H3,(H,11,12)/t6?,8-/m0/s1
InChIKeyKENVJYTVJYCKGM-XDKWHASVSA-N
MW298.20 g/mol
LogP1.18
Rot. Bonds6

About methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate

methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate (PubChem CID 3035363) has the molecular formula C9H16BrNO3S and a molecular weight of 298.20 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate
PubChem CID3035363
Molecular FormulaC9H16BrNO3S
Molecular Weight298.20 g/mol
Exact Mass297.00
IUPAC Namemethyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCC(C)Br)NC(C)=O
InChIInChI=1S/C9H16BrNO3S/c1-6(10)4-15-5-8(9(13)14-3)11-7(2)12/h6,8H,4-5H2,1-3H3,(H,11,12)/t6?,8-/m0/s1
InChIKeyKENVJYTVJYCKGM-XDKWHASVSA-N
XLogP1.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 51.18
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

N,S-Diacetyl-L-cysteine methyl ester
CID 88148
Methyl N-acetyl-S-(2-bromoethyl)-L-cysteinate
CID 23622876
S-methyl-N-acetyl-L-cysteine methylester
CID 13059384
methyl (2R)-3-methylsulfanyl-2-(propanoylamino)propanoate
CID 145981367
S,N-diacetylcysteine monoethyl ester
CID 9837558
Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate
CID 187455
l-Cysteine, N,S-bis(pivaloyl)-, methyl ester
CID 531539
2-Acetamido-3-(acetylthio)propanoic acid, methyl ester
CID 536689
Methyl 2-acetamido-3-methylsulfanylpropanoate
CID 13059383
n,s-Dipropionyl cysteine ethyl ester
CID 11499902
Dimethyl 3,3'-thiobis(2-acetamidopropanoate)
CID 134688967
methyl N,S-diacetylcysteinate-2-d
CID 134688971

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate (CID 3035363) is methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate is COC(=O)[C@H](CSCC(C)Br)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate?
The InChIKey is KENVJYTVJYCKGM-XDKWHASVSA-N. The full InChI is InChI=1S/C9H16BrNO3S/c1-6(10)4-15-5-8(9(13)14-3)11-7(2)12/h6,8H,4-5H2,1-3H3,(H,11,12)/t6?,8-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate?
methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate has a molecular weight of 298.20 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-(2-bromopropylsulfanyl)propanoate is sourced from PubChem (CID 3035363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).