ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate

C20H26N2O2 — CID 10936300

IUPACethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate
SMILESCCOC(=O)[C@H](CNCCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H26N2O2/c1-2-24-20(23)19(22-15-18-11-7-4-8-12-18)16-21-14-13-17-9-5-3-6-10-17/h3-12,19,21-22H,2,13-16H2,1H3/t19-/m0/s1
InChIKeyRKXVKGLUFYOARH-IBGZPJMESA-N
MW326.44 g/mol
LogP2.54
Rot. Bonds10

About ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate

ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate (PubChem CID 10936300) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate
PubChem CID10936300
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Nameethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate
SMILESCCOC(=O)[C@H](CNCCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H26N2O2/c1-2-24-20(23)19(22-15-18-11-7-4-8-12-18)16-21-14-13-17-9-5-3-6-10-17/h3-12,19,21-22H,2,13-16H2,1H3/t19-/m0/s1
InChIKeyRKXVKGLUFYOARH-IBGZPJMESA-N
XLogP2.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl 3-hydroxy-4-(2-phenylethylamino)butanoate
CID 103234112
ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881288
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
ethyl 2-(5-aminopentylamino)-4-phenylbutanoate
CID 70340285
N-benzylethanamine;diethyl 2-methylpropanedioate
CID 142885461
methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
CID 90442136
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
ethyl 2-[[2-(benzylamino)-2-oxoethyl]amino]butanoate
CID 64669138

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate?
The IUPAC name of ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate (CID 10936300) is ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate?
The canonical SMILES for ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate is CCOC(=O)[C@H](CNCCc1ccccc1)NCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate?
The InChIKey is RKXVKGLUFYOARH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N2O2/c1-2-24-20(23)19(22-15-18-11-7-4-8-12-18)16-21-14-13-17-9-5-3-6-10-17/h3-12,19,21-22H,2,13-16H2,1H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate?
ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate has a molecular weight of 326.44 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate is sourced from PubChem (CID 10936300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).