[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate

C21H24N2O4 — CID 7889644

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-3-15(2)17-11-7-8-12-18(17)23-19(24)14-27-20(25)13-22-21(26)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,26)(H,23,24)/t15-/m0/s1
InChIKeyPCQIQYCFXQSKDV-HNNXBMFYSA-N
MW368.43 g/mol
LogP3.11
Rot. Bonds8

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate (PubChem CID 7889644) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate
PubChem CID7889644
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-3-15(2)17-11-7-8-12-18(17)23-19(24)14-27-20(25)13-22-21(26)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,26)(H,23,24)/t15-/m0/s1
InChIKeyPCQIQYCFXQSKDV-HNNXBMFYSA-N
XLogP3.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882709
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 2478518
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270550
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883662
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 55318942
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169
[2-(2-bromoanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2625531
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365149
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838504
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-benzamidoacetate
CID 7783131
(2-ethoxy-2-oxoethyl) 2-benzamidoacetate
CID 134093202

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate (CID 7889644) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate is CC[C@H](C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccccc1.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate?
The InChIKey is PCQIQYCFXQSKDV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-15(2)17-11-7-8-12-18(17)23-19(24)14-27-20(25)13-22-21(26)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,26)(H,23,24)/t15-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate has a molecular weight of 368.43 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-benzamidoacetate is sourced from PubChem (CID 7889644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).