methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate

C14H19NO4S — CID 43407112

IUPACmethyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-10-3-5-11(6-4-10)8-20-9-13(17)15-12(7-16)14(18)19-2/h3-6,12,16H,7-9H2,1-2H3,(H,15,17)
InChIKeyFUHOVMONNAGSRP-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.88
Rot. Bonds7

About methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate

methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate (PubChem CID 43407112) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
PubChem CID43407112
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-10-3-5-11(6-4-10)8-20-9-13(17)15-12(7-16)14(18)19-2/h3-6,12,16H,7-9H2,1-2H3,(H,15,17)
InChIKeyFUHOVMONNAGSRP-UHFFFAOYSA-N
XLogP0.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate
CID 43407113
(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821505
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid
CID 78910243
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373
methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 43405647
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 80750189
2-[(4-methylphenyl)methylsulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94016651
[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773184
2-[(4-methylphenyl)methylsulfanyl]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 28633748
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate (CID 43407112) is methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate is COC(=O)C(CO)NC(=O)CSCc1ccc(C)cc1.
What is the InChIKey of methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate?
The InChIKey is FUHOVMONNAGSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-3-5-11(6-4-10)8-20-9-13(17)15-12(7-16)14(18)19-2/h3-6,12,16H,7-9H2,1-2H3,(H,15,17).
What are the key properties of methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate?
methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate has a molecular weight of 297.38 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate is sourced from PubChem (CID 43407112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).