methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate

C19H27NO4S — CID 21271292

IUPACmethyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate
SMILESCOC(=O)C(CSC(=O)C(C)c1ccc(CC(C)C)cc1)NC(C)=O
InChIInChI=1S/C19H27NO4S/c1-12(2)10-15-6-8-16(9-7-15)13(3)19(23)25-11-17(18(22)24-5)20-14(4)21/h6-9,12-13,17H,10-11H2,1-5H3,(H,20,21)
InChIKeyTXYFSDROCLOMFS-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.93
Rot. Bonds8

About methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate

methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate (PubChem CID 21271292) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate
PubChem CID21271292
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Namemethyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate
SMILESCOC(=O)C(CSC(=O)C(C)c1ccc(CC(C)C)cc1)NC(C)=O
InChIInChI=1S/C19H27NO4S/c1-12(2)10-15-6-8-16(9-7-15)13(3)19(23)25-11-17(18(22)24-5)20-14(4)21/h6-9,12-13,17H,10-11H2,1-5H3,(H,20,21)
InChIKeyTXYFSDROCLOMFS-UHFFFAOYSA-N
XLogP2.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
CID 59487585
methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate
CID 59487745
1-[(2R)-1-[(2R)-3-ethoxy-2-[[3-[hydroxy(oxido)azaniumyl]oxy-2,2-dimethylpropanoyl]amino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]-4-(2-methylpropyl)benzene
CID 163161018
methyl (2R)-3-(dimethylamino)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoate
CID 69236269
S-methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 11276414
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate
CID 123840475
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate
CID 146388769

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate (CID 21271292) is methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate is COC(=O)C(CSC(=O)C(C)c1ccc(CC(C)C)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate?
The InChIKey is TXYFSDROCLOMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-12(2)10-15-6-8-16(9-7-15)13(3)19(23)25-11-17(18(22)24-5)20-14(4)21/h6-9,12-13,17H,10-11H2,1-5H3,(H,20,21).
What are the key properties of methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate?
methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate has a molecular weight of 365.50 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate is sourced from PubChem (CID 21271292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).