[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

C18H27NO4 — CID 18201311

IUPAC[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC(C)CCCC(C)C)c1O
InChIInChI=1S/C18H27NO4/c1-12(2)7-5-9-14(4)19-16(20)11-23-18(22)15-10-6-8-13(3)17(15)21/h6,8,10,12,14,21H,5,7,9,11H2,1-4H3,(H,19,20)
InChIKeyVSRFCIHEBPQXRE-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.19
Rot. Bonds8

About [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 18201311) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
PubChem CID18201311
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC(C)CCCC(C)C)c1O
InChIInChI=1S/C18H27NO4/c1-12(2)7-5-9-14(4)19-16(20)11-23-18(22)15-10-6-8-13(3)17(15)21/h6,8,10,12,14,21H,5,7,9,11H2,1-4H3,(H,19,20)
InChIKeyVSRFCIHEBPQXRE-UHFFFAOYSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2652348
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019974
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2H-benzotriazole-4-carboxylate
CID 99794821
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 18202474
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347902
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416496
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 18201495
[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578092
[2-(4-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578244
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17427387
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2578061
(2-benzamido-2-oxoethyl) 2-hydroxy-3-methylbenzoate
CID 7416144

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate (CID 18201311) is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NC(C)CCCC(C)C)c1O.
What is the InChIKey of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is VSRFCIHEBPQXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12(2)7-5-9-14(4)19-16(20)11-23-18(22)15-10-6-8-13(3)17(15)21/h6,8,10,12,14,21H,5,7,9,11H2,1-4H3,(H,19,20).
What are the key properties of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate?
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 321.42 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 18201311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).