methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

C13H18N2O3S — CID 114234207

IUPACmethyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(N)c(SCC(=O)NC(C)C)c1
InChIInChI=1S/C13H18N2O3S/c1-8(2)15-12(16)7-19-11-6-9(13(17)18-3)4-5-10(11)14/h4-6,8H,7,14H2,1-3H3,(H,15,16)
InChIKeyYCEKYIXQXXIPKR-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.67
Rot. Bonds5

About methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 114234207) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID114234207
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(N)c(SCC(=O)NC(C)C)c1
InChIInChI=1S/C13H18N2O3S/c1-8(2)15-12(16)7-19-11-6-9(13(17)18-3)4-5-10(11)14/h4-6,8H,7,14H2,1-3H3,(H,15,16)
InChIKeyYCEKYIXQXXIPKR-UHFFFAOYSA-N
XLogP1.67
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-chlorophenyl)sulfanyl-N-propan-2-ylacetamide
CID 79528068
2-(2-amino-5-methoxyphenyl)sulfanyl-N-butan-2-ylacetamide
CID 79518792
2-(2-amino-4-methylphenyl)sulfanyl-N-propan-2-ylacetamide
CID 43302733
methyl 4-amino-3-(furan-2-ylmethylsulfanyl)benzoate
CID 82796512
3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide
CID 79518648
2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide
CID 114233216
2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N-propan-2-ylacetamide
CID 114233204
2-(2-amino-5-bromophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 79519416
2-(2-amino-5-methoxyphenyl)sulfanyl-N-methylacetamide
CID 79519027
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
2-(2-amino-5-bromophenyl)sulfanyl-N-[1-(furan-2-yl)ethyl]acetamide
CID 79533347
methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (CID 114234207) is methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is COC(=O)c1ccc(N)c(SCC(=O)NC(C)C)c1.
What is the InChIKey of methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is YCEKYIXQXXIPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(2)15-12(16)7-19-11-6-9(13(17)18-3)4-5-10(11)14/h4-6,8H,7,14H2,1-3H3,(H,15,16).
What are the key properties of methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 282.37 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 114234207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).