[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C25H31N3O6 — CID 55937766

IUPAC[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NC(=O)NCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H31N3O6/c1-5-33-20-13-11-19(12-14-20)23(30)27-21(16(2)3)24(31)34-17(4)22(29)28-25(32)26-15-18-9-7-6-8-10-18/h6-14,16-17,21H,5,15H2,1-4H3,(H,27,30)(H2,26,28,29,32)/t17?,21-/m0/s1
InChIKeyZWVHEKSOOYVQBI-LFABVHOISA-N
MW469.54 g/mol
LogP2.80
Rot. Bonds10

About [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55937766) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55937766
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NC(=O)NCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H31N3O6/c1-5-33-20-13-11-19(12-14-20)23(30)27-21(16(2)3)24(31)34-17(4)22(29)28-25(32)26-15-18-9-7-6-8-10-18/h6-14,16-17,21H,5,15H2,1-4H3,(H,27,30)(H2,26,28,29,32)/t17?,21-/m0/s1
InChIKeyZWVHEKSOOYVQBI-LFABVHOISA-N
XLogP2.80
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567266
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 51421726
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305857
[1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55925700
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-phenoxypropanoate
CID 55417062
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856985
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55390523
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573132

Frequently Asked Questions

What is the IUPAC name of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 55937766) is [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NC(=O)NCc2ccccc2)C(C)C)cc1.
What is the InChIKey of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is ZWVHEKSOOYVQBI-LFABVHOISA-N. The full InChI is InChI=1S/C25H31N3O6/c1-5-33-20-13-11-19(12-14-20)23(30)27-21(16(2)3)24(31)34-17(4)22(29)28-25(32)26-15-18-9-7-6-8-10-18/h6-14,16-17,21H,5,15H2,1-4H3,(H,27,30)(H2,26,28,29,32)/t17?,21-/m0/s1.
What are the key properties of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 469.54 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55937766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).