N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C21H26N2O3 — CID 2598147

IUPACN-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H26N2O3/c1-4-26-18-12-10-17(11-13-18)20(24)23-19(15(2)3)21(25)22-14-16-8-6-5-7-9-16/h5-13,15,19H,4,14H2,1-3H3,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKeyYDSBPSZGQKGACS-IBGZPJMESA-N
MW354.45 g/mol
LogP3.16
Rot. Bonds8

About N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 2598147) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID2598147
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H26N2O3/c1-4-26-18-12-10-17(11-13-18)20(24)23-19(15(2)3)21(25)22-14-16-8-6-5-7-9-16/h5-13,15,19H,4,14H2,1-3H3,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKeyYDSBPSZGQKGACS-IBGZPJMESA-N
XLogP3.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55937766
N-[1-[[4-(dimethylsulfamoyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55846667
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607
4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55798752
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
4-ethoxy-N-[1-[(3-methoxy-4-propoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55632481
N-[1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55637226

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 2598147) is N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is YDSBPSZGQKGACS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-26-18-12-10-17(11-13-18)20(24)23-19(15(2)3)21(25)22-14-16-8-6-5-7-9-16/h5-13,15,19H,4,14H2,1-3H3,(H,22,25)(H,23,24)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 354.45 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 2598147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).