phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate

C24H24N2O3 — CID 54544235

IUPACphenyl (2S)-2-(dibenzylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C24H24N2O3/c1-19(23(27)29-22-15-9-4-10-16-22)25-24(28)26(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-16,19H,17-18H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyZFKSBIQDOHVWFG-IBGZPJMESA-N
MW388.47 g/mol
LogP4.39
Rot. Bonds7

About phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate

phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate (PubChem CID 54544235) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate.

Molecular Properties

Compound Namephenyl (2S)-2-(dibenzylcarbamoylamino)propanoate
PubChem CID54544235
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Namephenyl (2S)-2-(dibenzylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C24H24N2O3/c1-19(23(27)29-22-15-9-4-10-16-22)25-24(28)26(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-16,19H,17-18H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyZFKSBIQDOHVWFG-IBGZPJMESA-N
XLogP4.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,1-dibenzyl-3-propan-2-ylurea
CID 23988482
phenyl 2-(hydroxyamino)propanoate
CID 88707618
(2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid
CID 139928126
[2-oxo-2-[[(2S)-1-oxo-1-phenoxypropan-2-yl]amino]ethyl]-(4-phenylbutyl)phosphinic acid
CID 57279803
(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010087
phenyl 2-phenylmethoxypropanoate
CID 15731819
phenyl (2R)-2-[2-(phenylmethoxycarbonylamino)ethylamino]propanoate
CID 175023346
1-benzyl-3-(1-methoxypropan-2-yl)-1-propylurea
CID 86999284
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
phenyl (2S)-2-methoxypropanoate
CID 12621314
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
1,1-dibenzyl-3-(2-sulfanylphenyl)urea
CID 108886407

Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate?
The IUPAC name of phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate (CID 54544235) is phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate.
What is the SMILES notation for phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate?
The canonical SMILES for phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate is C[C@H](NC(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate?
The InChIKey is ZFKSBIQDOHVWFG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N2O3/c1-19(23(27)29-22-15-9-4-10-16-22)25-24(28)26(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-16,19H,17-18H2,1H3,(H,25,28)/t19-/m0/s1.
What are the key properties of phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate?
phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate has a molecular weight of 388.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-(dibenzylcarbamoylamino)propanoate is sourced from PubChem (CID 54544235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).