methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate

C15H21NO4S — CID 174643198

IUPACmethyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SC(N)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-13(17)9-12(16)21-11-7-5-10(6-8-11)14(18)19-4/h5-8,12H,9,16H2,1-4H3
InChIKeyDKHKKZYEJUXTDQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.58
Rot. Bonds5

About methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate

methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate (PubChem CID 174643198) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate
PubChem CID174643198
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SC(N)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-13(17)9-12(16)21-11-7-5-10(6-8-11)14(18)19-4/h5-8,12H,9,16H2,1-4H3
InChIKeyDKHKKZYEJUXTDQ-UHFFFAOYSA-N
XLogP2.58
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate
CID 142579308
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate
CID 154721723
methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 3,3-diaminopropanoate
CID 57031897
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
CID 102278469
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate?
The IUPAC name of methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate (CID 174643198) is methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate is COC(=O)c1ccc(SC(N)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate?
The InChIKey is DKHKKZYEJUXTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)20-13(17)9-12(16)21-11-7-5-10(6-8-11)14(18)19-4/h5-8,12H,9,16H2,1-4H3.
What are the key properties of methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate?
methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate has a molecular weight of 311.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate is sourced from PubChem (CID 174643198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).