[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate

C18H25NO4 — CID 7840490

IUPAC[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)N(C)C2CCCCC2)c1O
InChIInChI=1S/C18H25NO4/c1-12-8-7-11-15(16(12)20)18(22)23-13(2)17(21)19(3)14-9-5-4-6-10-14/h7-8,11,13-14,20H,4-6,9-10H2,1-3H3/t13-/m0/s1
InChIKeyCVLPQIVBAMWCOA-ZDUSSCGKSA-N
MW319.40 g/mol
LogP3.04
Rot. Bonds4

About [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate

[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate (PubChem CID 7840490) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
PubChem CID7840490
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)N(C)C2CCCCC2)c1O
InChIInChI=1S/C18H25NO4/c1-12-8-7-11-15(16(12)20)18(22)23-13(2)17(21)19(3)14-9-5-4-6-10-14/h7-8,11,13-14,20H,4-6,9-10H2,1-3H3/t13-/m0/s1
InChIKeyCVLPQIVBAMWCOA-ZDUSSCGKSA-N
XLogP3.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate (CID 7840490) is [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)O[C@@H](C)C(=O)N(C)C2CCCCC2)c1O.
What is the InChIKey of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate?
The InChIKey is CVLPQIVBAMWCOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-8-7-11-15(16(12)20)18(22)23-13(2)17(21)19(3)14-9-5-4-6-10-14/h7-8,11,13-14,20H,4-6,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate?
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate has a molecular weight of 319.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 7840490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).