dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid

C24H33NO3Sn — CID 11306599

IUPACdibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid
SMILESCCCC[Sn]CCCC.O=C1C=CC=C/C1=C\N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H15NO3.2C4H9.Sn/c18-15-9-5-4-8-13(15)11-17-14(16(19)20)10-12-6-2-1-3-7-12;2*1-3-4-2;/h1-9,11,14,17H,10H2,(H,19,20);2*1,3-4H2,2H3;/b13-11+;;;/t14-;;;/m0.../s1
InChIKeyFULBOYOAGBFAJG-BUPNBGHNSA-N
MW502.24 g/mol
LogP4.98
Rot. Bonds11

About dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid

dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid (PubChem CID 11306599) has the molecular formula C24H33NO3Sn and a molecular weight of 502.24 g/mol. Its IUPAC name is dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Namedibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid
PubChem CID11306599
Molecular FormulaC24H33NO3Sn
Molecular Weight502.24 g/mol
Exact Mass503.15
IUPAC Namedibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid
SMILESCCCC[Sn]CCCC.O=C1C=CC=C/C1=C\N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H15NO3.2C4H9.Sn/c18-15-9-5-4-8-13(15)11-17-14(16(19)20)10-12-6-2-1-3-7-12;2*1-3-4-2;/h1-9,11,14,17H,10H2,(H,19,20);2*1,3-4H2,2H3;/b13-11+;;;/t14-;;;/m0.../s1
InChIKeyFULBOYOAGBFAJG-BUPNBGHNSA-N
XLogP4.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.24
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Methylphenylalanine
CID 6951135
N-oleoyl phenylalanine
CID 52922059
2-(Methylamino)-3-phenylpropanoic acid
CID 4657542
N-Palmitoyl phenylalanine
CID 181534
N-stearoyl phenylalanine
CID 6710071
N-Methylphenylalanine, D-
CID 6427037
(2S)-3-methyl-2-(phenacylamino)butanoic acid;hydrochloride
CID 44522552
trans-Cinnamoyl-phe-OH
CID 6435245
L-Phenylalanine, N-(1-oxotetradecyl)-
CID 155178
N-Docosahexaenoyl phenylalanine
CID 52922060
N-Retinoylphenylalanine
CID 5374060
(2S)-2-(ethylamino)-3-phenylpropanoic acid
CID 10566639

Frequently Asked Questions

What is the IUPAC name of dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid (CID 11306599) is dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid is CCCC[Sn]CCCC.O=C1C=CC=C/C1=C\N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid?
The InChIKey is FULBOYOAGBFAJG-BUPNBGHNSA-N. The full InChI is InChI=1S/C16H15NO3.2C4H9.Sn/c18-15-9-5-4-8-13(15)11-17-14(16(19)20)10-12-6-2-1-3-7-12;2*1-3-4-2;/h1-9,11,14,17H,10H2,(H,19,20);2*1,3-4H2,2H3;/b13-11+;;;/t14-;;;/m0.../s1.
What are the key properties of dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid?
dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid has a molecular weight of 502.24 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11306599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).