benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate

C33H25NO3 — CID 102467085

IUPACbenzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate
SMILESC[C@H](NC(=O)c1cc(C#Cc2ccccc2)cc(C#Cc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H25NO3/c1-25(33(36)37-24-28-15-9-4-10-16-28)34-32(35)31-22-29(19-17-26-11-5-2-6-12-26)21-30(23-31)20-18-27-13-7-3-8-14-27/h2-16,21-23,25H,24H2,1H3,(H,34,35)/t25-/m0/s1
InChIKeyHXGMRWXWGXGOSM-VWLOTQADSA-N
MW483.57 g/mol
LogP5.35
Rot. Bonds5

About benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate

benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate (PubChem CID 102467085) has the molecular formula C33H25NO3 and a molecular weight of 483.57 g/mol. Its IUPAC name is benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate
PubChem CID102467085
Molecular FormulaC33H25NO3
Molecular Weight483.57 g/mol
Exact Mass483.18
IUPAC Namebenzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate
SMILESC[C@H](NC(=O)c1cc(C#Cc2ccccc2)cc(C#Cc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H25NO3/c1-25(33(36)37-24-28-15-9-4-10-16-28)34-32(35)31-22-29(19-17-26-11-5-2-6-12-26)21-30(23-31)20-18-27-13-7-3-8-14-27/h2-16,21-23,25H,24H2,1H3,(H,34,35)/t25-/m0/s1
InChIKeyHXGMRWXWGXGOSM-VWLOTQADSA-N
XLogP5.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate
CID 54284378
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
butyl (2S)-2-benzamidopropanoate
CID 14654754
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
butyl 2-benzamidopropanoate
CID 14654753
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
propyl 2-benzamidopropanoate
CID 71628004
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate
CID 141463204
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate (CID 102467085) is benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate is C[C@H](NC(=O)c1cc(C#Cc2ccccc2)cc(C#Cc2ccccc2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate?
The InChIKey is HXGMRWXWGXGOSM-VWLOTQADSA-N. The full InChI is InChI=1S/C33H25NO3/c1-25(33(36)37-24-28-15-9-4-10-16-28)34-32(35)31-22-29(19-17-26-11-5-2-6-12-26)21-30(23-31)20-18-27-13-7-3-8-14-27/h2-16,21-23,25H,24H2,1H3,(H,34,35)/t25-/m0/s1.
What are the key properties of benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate?
benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate has a molecular weight of 483.57 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[3,5-bis(2-phenylethynyl)benzoyl]amino]propanoate is sourced from PubChem (CID 102467085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).