[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

C21H29N3O3 — CID 8628410

IUPAC[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)N[C@@H](C)CCCC(C)C)cc2nc1C
InChIInChI=1S/C21H29N3O3/c1-13(2)7-6-8-14(3)22-20(25)12-27-21(26)17-9-10-18-19(11-17)24-16(5)15(4)23-18/h9-11,13-14H,6-8,12H2,1-5H3,(H,22,25)/t14-/m0/s1
InChIKeyMQNGZXFMRNMTBF-AWEZNQCLSA-N
MW371.48 g/mol
LogP3.73
Rot. Bonds8

About [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 8628410) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID8628410
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)N[C@@H](C)CCCC(C)C)cc2nc1C
InChIInChI=1S/C21H29N3O3/c1-13(2)7-6-8-14(3)22-20(25)12-27-21(26)17-9-10-18-19(11-17)24-16(5)15(4)23-18/h9-11,13-14H,6-8,12H2,1-5H3,(H,22,25)/t14-/m0/s1
InChIKeyMQNGZXFMRNMTBF-AWEZNQCLSA-N
XLogP3.73
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717059
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391734
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658032
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17427387
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628323
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676763
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7716680
2-propan-2-yloxyethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 71944013
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
CID 18158301
[2-(4-acetamidophenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656999
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656703
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 18201311

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (CID 8628410) is [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1nc2ccc(C(=O)OCC(=O)N[C@@H](C)CCCC(C)C)cc2nc1C.
What is the InChIKey of [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is MQNGZXFMRNMTBF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-13(2)7-6-8-14(3)22-20(25)12-27-21(26)17-9-10-18-19(11-17)24-16(5)15(4)23-18/h9-11,13-14H,6-8,12H2,1-5H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 8628410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).