[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate

C17H25NO4S — CID 95348233

IUPAC[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate
SMILESCC(C)CNC(=O)[C@H](C)OC(=O)c1ccc(SCCCO)cc1
InChIInChI=1S/C17H25NO4S/c1-12(2)11-18-16(20)13(3)22-17(21)14-5-7-15(8-6-14)23-10-4-9-19/h5-8,12-13,19H,4,9-11H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyLPHQZMBRXCBPSS-ZDUSSCGKSA-N
MW339.46 g/mol
LogP2.48
Rot. Bonds9

About [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate

[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate (PubChem CID 95348233) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate
PubChem CID95348233
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate
SMILESCC(C)CNC(=O)[C@H](C)OC(=O)c1ccc(SCCCO)cc1
InChIInChI=1S/C17H25NO4S/c1-12(2)11-18-16(20)13(3)22-17(21)14-5-7-15(8-6-14)23-10-4-9-19/h5-8,12-13,19H,4,9-11H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyLPHQZMBRXCBPSS-ZDUSSCGKSA-N
XLogP2.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.48
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

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994629
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
CID 78998309
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890040
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959112
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18170167
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387412
2-O-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 6-O-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
CID 8884003
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate
CID 7203753
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382244
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442423
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 46619427
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 46623282

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate?
The IUPAC name of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate (CID 95348233) is [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate.
What is the SMILES notation for [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate?
The canonical SMILES for [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate is CC(C)CNC(=O)[C@H](C)OC(=O)c1ccc(SCCCO)cc1.
What is the InChIKey of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate?
The InChIKey is LPHQZMBRXCBPSS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-12(2)11-18-16(20)13(3)22-17(21)14-5-7-15(8-6-14)23-10-4-9-19/h5-8,12-13,19H,4,9-11H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate?
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate has a molecular weight of 339.46 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate is sourced from PubChem (CID 95348233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).