benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate

C31H29NO4 — CID 54215648

IUPACbenzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)OC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H29NO4/c33-30(35-24-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)36-31(34)32(22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20,29H,21-24H2/t29-/m0/s1
InChIKeyPYZNYMDTHAPVOB-LJAQVGFWSA-N
MW479.58 g/mol
LogP6.18
Rot. Bonds10

About benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate

benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate (PubChem CID 54215648) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate
PubChem CID54215648
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Namebenzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)OC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H29NO4/c33-30(35-24-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)36-31(34)32(22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20,29H,21-24H2/t29-/m0/s1
InChIKeyPYZNYMDTHAPVOB-LJAQVGFWSA-N
XLogP6.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate
CID 18639004
benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate
CID 18639022
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate
CID 10743475
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
(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl) 4-methyl-2-(methylamino)pentanoate
CID 85383301
benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate
CID 18639020
benzyl N-benzyl-N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 132938956
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate (CID 54215648) is benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate is O=C(OCc1ccccc1)[C@H](Cc1ccccc1)OC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate?
The InChIKey is PYZNYMDTHAPVOB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29NO4/c33-30(35-24-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)36-31(34)32(22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20,29H,21-24H2/t29-/m0/s1.
What are the key properties of benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate?
benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate has a molecular weight of 479.58 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate is sourced from PubChem (CID 54215648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).