propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate

C12H21N3O2S — CID 163585949

IUPACpropan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CCS(N)(N)N
InChIInChI=1S/C12H21N3O2S/c1-9(2)17-12(16)11-6-4-3-5-10(11)7-8-18(13,14)15/h3-6,9H,7-8,13-15H2,1-2H3
InChIKeyGLMBXMSKCQWOCX-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.22
Rot. Bonds5

About propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate

propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate (PubChem CID 163585949) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate
PubChem CID163585949
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Namepropan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CCS(N)(N)N
InChIInChI=1S/C12H21N3O2S/c1-9(2)17-12(16)11-6-4-3-5-10(11)7-8-18(13,14)15/h3-6,9H,7-8,13-15H2,1-2H3
InChIKeyGLMBXMSKCQWOCX-UHFFFAOYSA-N
XLogP1.22
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-phenylethyl)benzoate
CID 2118279
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2-octyl-6-propan-2-yloxycarbonylbenzoic acid
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propan-2-yl 2-hydroxy-5-(2-hydroxybenzoyl)benzoate
CID 12008335
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
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2-(16-methylheptadecyl)-6-propan-2-yloxycarbonylbenzoic acid
CID 159122712
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
bis(2-propylbenzoyl) 2,4-dimethylpentanedioate
CID 172807376
2-methylpropyl 2-[2-(methylamino)ethyl]benzoate
CID 104548518
[(2S)-1-amino-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7382431
(2-amino-1-sulfanylethyl) 2-hydroxybenzoate
CID 140650856

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate?
The IUPAC name of propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate (CID 163585949) is propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate?
The canonical SMILES for propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate is CC(C)OC(=O)c1ccccc1CCS(N)(N)N.
What is the InChIKey of propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate?
The InChIKey is GLMBXMSKCQWOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-9(2)17-12(16)11-6-4-3-5-10(11)7-8-18(13,14)15/h3-6,9H,7-8,13-15H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate?
propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate has a molecular weight of 271.39 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(triamino-λ4-sulfanyl)ethyl]benzoate is sourced from PubChem (CID 163585949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).