methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate

C24H30N2O6 — CID 90352964

IUPACmethyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate
SMILESCOC(=O)[C@H](CCN(Cc1ccccc1)Cc1ccccc1)N(COC(C)=O)C(=O)OC
InChIInChI=1S/C24H30N2O6/c1-19(27)32-18-26(24(29)31-3)22(23(28)30-2)14-15-25(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21/h4-13,22H,14-18H2,1-3H3/t22-/m0/s1
InChIKeyIDJNNWJMQUDGFJ-QFIPXVFZSA-N
MW442.51 g/mol
LogP3.21
Rot. Bonds11

About methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate

methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate (PubChem CID 90352964) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate
PubChem CID90352964
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namemethyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate
SMILESCOC(=O)[C@H](CCN(Cc1ccccc1)Cc1ccccc1)N(COC(C)=O)C(=O)OC
InChIInChI=1S/C24H30N2O6/c1-19(27)32-18-26(24(29)31-3)22(23(28)30-2)14-15-25(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21/h4-13,22H,14-18H2,1-3H3/t22-/m0/s1
InChIKeyIDJNNWJMQUDGFJ-QFIPXVFZSA-N
XLogP3.21
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(benzyl((tert-butoxy)carbonyl)amino)acetate
CID 10565655
Methyl 4-(benzyl{2-[benzyl(4-methoxy-4-oxobutanoyl)amino]ethyl}amino)-4-oxobutanoate
CID 2835079
2,3-Bis[benzyl(ethoxycarbonyl)amino]butanedioic acid
CID 657674
methyl (2R)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate
CID 42628448
methyl (2S)-2-[benzyl-[benzyl-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]sulfamoyl]amino]-4-methylpentanoate
CID 42628456
Ethyl 2-(dibenzylamino)acetate
CID 3553452
Choline, iodide, dibenzylcarbamate
CID 115906
4-Piperidinecarboxylic acid, 4-(acetylamino)-1-(phenylmethyl)-, ethyl ester
CID 3044664
Methyl 1-benzylazetidine-2-carboxylate
CID 4385248
Methyl 4-(dibenzylamino)butanoate
CID 78877468
N~2~-Acetyl-N,N~2~-dibenzylasparagine
CID 314152
Ethyl 2-{4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl}butanoate
CID 16027898

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate?
The IUPAC name of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate (CID 90352964) is methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate.
What is the SMILES notation for methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate?
The canonical SMILES for methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate is COC(=O)[C@H](CCN(Cc1ccccc1)Cc1ccccc1)N(COC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate?
The InChIKey is IDJNNWJMQUDGFJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-19(27)32-18-26(24(29)31-3)22(23(28)30-2)14-15-25(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21/h4-13,22H,14-18H2,1-3H3/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate?
methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate has a molecular weight of 442.51 g/mol, XLogP of 3.21, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-(dibenzylamino)butanoate is sourced from PubChem (CID 90352964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).