[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate

C14H19NO4 — CID 8958783

IUPAC[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCCCNC(=O)[C@@H](C)OC(=O)c1cc(C)ccc1O
InChIInChI=1S/C14H19NO4/c1-4-7-15-13(17)10(3)19-14(18)11-8-9(2)5-6-12(11)16/h5-6,8,10,16H,4,7H2,1-3H3,(H,15,17)/t10-/m1/s1
InChIKeyXKQBUSGNQNTTTC-SNVBAGLBSA-N
MW265.31 g/mol
LogP1.77
Rot. Bonds5

About [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate

[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate (PubChem CID 8958783) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
PubChem CID8958783
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCCCNC(=O)[C@@H](C)OC(=O)c1cc(C)ccc1O
InChIInChI=1S/C14H19NO4/c1-4-7-15-13(17)10(3)19-14(18)11-8-9(2)5-6-12(11)16/h5-6,8,10,16H,4,7H2,1-3H3,(H,15,17)/t10-/m1/s1
InChIKeyXKQBUSGNQNTTTC-SNVBAGLBSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771533
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
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[1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate
CID 18169670
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958740
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958727
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16512111
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771423
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771425
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567707
[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 42969454

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate (CID 8958783) is [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate is CCCNC(=O)[C@@H](C)OC(=O)c1cc(C)ccc1O.
What is the InChIKey of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
The InChIKey is XKQBUSGNQNTTTC-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-7-15-13(17)10(3)19-14(18)11-8-9(2)5-6-12(11)16/h5-6,8,10,16H,4,7H2,1-3H3,(H,15,17)/t10-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate has a molecular weight of 265.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 8958783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).