tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate

C22H28N2O3 — CID 71507126

IUPACtert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccccc1
InChIInChI=1S/C22H28N2O3/c1-22(2,3)27-20(25)19(16-18-12-8-5-9-13-18)24-21(26)23-15-14-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyRFEPMWDFANVVOM-IBGZPJMESA-N
MW368.48 g/mol
LogP3.48
Rot. Bonds7

About tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate

tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate (PubChem CID 71507126) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
PubChem CID71507126
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nametert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccccc1
InChIInChI=1S/C22H28N2O3/c1-22(2,3)27-20(25)19(16-18-12-8-5-9-13-18)24-21(26)23-15-14-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3,(H2,23,24,26)/t19-/m0/s1
InChIKeyRFEPMWDFANVVOM-IBGZPJMESA-N
XLogP3.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate
CID 102396620
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate
CID 158441140
tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate
CID 90957147
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate (CID 71507126) is tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)NCCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate?
The InChIKey is RFEPMWDFANVVOM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O3/c1-22(2,3)27-20(25)19(16-18-12-8-5-9-13-18)24-21(26)23-15-14-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3,(H2,23,24,26)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate?
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate has a molecular weight of 368.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate is sourced from PubChem (CID 71507126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).