methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate

C14H18N2O4S — CID 43623766

IUPACmethyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)CCSCC(N)=O
InChIInChI=1S/C14H18N2O4S/c1-9-3-4-11(10(7-9)14(19)20-2)16-13(18)5-6-21-8-12(15)17/h3-4,7H,5-6,8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyPFNCVKREMFZZBA-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.33
Rot. Bonds7

About methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate

methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate (PubChem CID 43623766) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate
PubChem CID43623766
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Namemethyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)CCSCC(N)=O
InChIInChI=1S/C14H18N2O4S/c1-9-3-4-11(10(7-9)14(19)20-2)16-13(18)5-6-21-8-12(15)17/h3-4,7H,5-6,8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyPFNCVKREMFZZBA-UHFFFAOYSA-N
XLogP1.33
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate
CID 43623717
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate
CID 60847664
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
methyl 2-[[2-(tert-butylamino)acetyl]amino]-5-methylbenzoate
CID 78929389
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate
CID 63564039
methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate
CID 64767203
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
methyl 2-(2-aminobutanoylamino)-5-methylbenzoate
CID 43701497
methyl 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate?
The IUPAC name of methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate (CID 43623766) is methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NC(=O)CCSCC(N)=O.
What is the InChIKey of methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate?
The InChIKey is PFNCVKREMFZZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9-3-4-11(10(7-9)14(19)20-2)16-13(18)5-6-21-8-12(15)17/h3-4,7H,5-6,8H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate?
methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate has a molecular weight of 310.38 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate is sourced from PubChem (CID 43623766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).