[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate

C19H28N2O4 — CID 17427387

IUPAC[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NC(C)CCCC(C)C)c1
InChIInChI=1S/C19H28N2O4/c1-13(2)7-5-8-14(3)20-18(23)12-25-19(24)16-9-6-10-17(11-16)21-15(4)22/h6,9-11,13-14H,5,7-8,12H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyNRVJVAAFEVMJKH-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.13
Rot. Bonds9

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

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 17427387) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate
PubChem CID17427387
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NC(C)CCCC(C)C)c1
InChIInChI=1S/C19H28N2O4/c1-13(2)7-5-8-14(3)20-18(23)12-25-19(24)16-9-6-10-17(11-16)21-15(4)22/h6,9-11,13-14H,5,7-8,12H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyNRVJVAAFEVMJKH-UHFFFAOYSA-N
XLogP3.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate
CID 2582249
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491533
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491531
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491544
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 7842356
[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628410
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888749
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521030

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate (CID 17427387) is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)NC(C)CCCC(C)C)c1.
What is the InChIKey of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is NRVJVAAFEVMJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13(2)7-5-8-14(3)20-18(23)12-25-19(24)16-9-6-10-17(11-16)21-15(4)22/h6,9-11,13-14H,5,7-8,12H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate?
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 348.44 g/mol, XLogP of 3.13, 9 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] 3-acetamidobenzoate is sourced from PubChem (CID 17427387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).