benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate

C27H35N3O6 — CID 18639020

IUPACbenzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate
SMILESCN(CCCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H35N3O6/c1-28(26(32)30-16-18-34-19-17-30)14-9-15-29(2)27(33)36-24(20-22-10-5-3-6-11-22)25(31)35-21-23-12-7-4-8-13-23/h3-8,10-13,24H,9,14-21H2,1-2H3/t24-/m0/s1
InChIKeyUTNWKEDGRNPJLF-DEOSSOPVSA-N
MW497.59 g/mol
LogP3.18
Rot. Bonds10

About benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate

benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate (PubChem CID 18639020) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate
PubChem CID18639020
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Namebenzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate
SMILESCN(CCCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H35N3O6/c1-28(26(32)30-16-18-34-19-17-30)14-9-15-29(2)27(33)36-24(20-22-10-5-3-6-11-22)25(31)35-21-23-12-7-4-8-13-23/h3-8,10-13,24H,9,14-21H2,1-2H3/t24-/m0/s1
InChIKeyUTNWKEDGRNPJLF-DEOSSOPVSA-N
XLogP3.18
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate
CID 57107304
benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate
CID 18638999
2-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]oxy-3-phenylpropanoic acid
CID 19753755
(2S)-2-[methyl-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638877
benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate
CID 18639022
benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate
CID 18639004
(2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid
CID 14996791
benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate
CID 54215648
[3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 122703375
benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate
CID 92846824
[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl] 2-oxo-1,3-oxazolidine-3-carboxylate
CID 18638958
[(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 130196380

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate (CID 18639020) is benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate is CN(CCCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate?
The InChIKey is UTNWKEDGRNPJLF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-28(26(32)30-16-18-34-19-17-30)14-9-15-29(2)27(33)36-24(20-22-10-5-3-6-11-22)25(31)35-21-23-12-7-4-8-13-23/h3-8,10-13,24H,9,14-21H2,1-2H3/t24-/m0/s1.
What are the key properties of benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate?
benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate has a molecular weight of 497.59 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 18639020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).