benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate

C29H23NO3 — CID 101463833

IUPACbenzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCc1ccccc1)[C@@H](NC(=O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C29H23NO3/c1-2-26(29(32)33-20-21-11-5-3-6-12-21)27(30-28(31)23-14-7-4-8-15-23)25-18-17-22-13-9-10-16-24(22)19-25/h3-19,27H,1,20H2,(H,30,31)/t27-/m0/s1
InChIKeyWOEICXWXYBHHEP-MHZLTWQESA-N
MW433.51 g/mol
LogP5.77
Rot. Bonds7

About benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate

benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate (PubChem CID 101463833) has the molecular formula C29H23NO3 and a molecular weight of 433.51 g/mol. Its IUPAC name is benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate.

Molecular Properties

Compound Namebenzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate
PubChem CID101463833
Molecular FormulaC29H23NO3
Molecular Weight433.51 g/mol
Exact Mass433.17
IUPAC Namebenzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCc1ccccc1)[C@@H](NC(=O)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C29H23NO3/c1-2-26(29(32)33-20-21-11-5-3-6-12-21)27(30-28(31)23-14-7-4-8-15-23)25-18-17-22-13-9-10-16-24(22)19-25/h3-19,27H,1,20H2,(H,30,31)/t27-/m0/s1
InChIKeyWOEICXWXYBHHEP-MHZLTWQESA-N
XLogP5.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate
CID 74832949
N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]benzamide
CID 58633293
benzyl 2-naphthalen-2-yl-2-oxoacetate
CID 18370584
benzyl (2R)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 102178448
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965
methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 102072351
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
N-[(2R)-1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]benzamide
CID 9227321

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate?
The IUPAC name of benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate (CID 101463833) is benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate.
What is the SMILES notation for benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate?
The canonical SMILES for benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate is C=C=C(C(=O)OCc1ccccc1)[C@@H](NC(=O)c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate?
The InChIKey is WOEICXWXYBHHEP-MHZLTWQESA-N. The full InChI is InChI=1S/C29H23NO3/c1-2-26(29(32)33-20-21-11-5-3-6-12-21)27(30-28(31)23-14-7-4-8-15-23)25-18-17-22-13-9-10-16-24(22)19-25/h3-19,27H,1,20H2,(H,30,31)/t27-/m0/s1.
What are the key properties of benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate?
benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate has a molecular weight of 433.51 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(S)-benzamido(naphthalen-2-yl)methyl]buta-2,3-dienoate is sourced from PubChem (CID 101463833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).