[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate

C21H24N2O4 — CID 2582249

IUPAC[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N[C@@H](C)CCc2ccccc2)c1
InChIInChI=1S/C21H24N2O4/c1-15(11-12-17-7-4-3-5-8-17)22-20(25)14-27-21(26)18-9-6-10-19(13-18)23-16(2)24/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeySGINFEIOZKQZQX-HNNXBMFYSA-N
MW368.43 g/mol
LogP2.94
Rot. Bonds8

About [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate (PubChem CID 2582249) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate
PubChem CID2582249
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)N[C@@H](C)CCc2ccccc2)c1
InChIInChI=1S/C21H24N2O4/c1-15(11-12-17-7-4-3-5-8-17)22-20(25)14-27-21(26)18-9-6-10-19(13-18)23-16(2)24/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeySGINFEIOZKQZQX-HNNXBMFYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-acetamidobenzoate
CID 7654302
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-hydroxybenzoate
CID 7483706
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17427387
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-methylsulfonylbenzoate
CID 2528846
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] naphthalene-2-carboxylate
CID 2507620
methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662478
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 18777344
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-bromobenzoate
CID 2625768
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491544

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate (CID 2582249) is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)N[C@@H](C)CCc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate?
The InChIKey is SGINFEIOZKQZQX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(11-12-17-7-4-3-5-8-17)22-20(25)14-27-21(26)18-9-6-10-19(13-18)23-16(2)24/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,25)(H,23,24)/t15-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate?
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate has a molecular weight of 368.43 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate is sourced from PubChem (CID 2582249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).