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

C25H27NO3Sn — CID 11272110

IUPACdiphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid
SMILESCCC(C)[C@H](N/C=C1\C=CC=CC1=O)C(=O)O.c1ccc([Sn]c2ccccc2)cc1
InChIInChI=1S/C13H17NO3.2C6H5.Sn/c1-3-9(2)12(13(16)17)14-8-10-6-4-5-7-11(10)15;2*1-2-4-6-5-3-1;/h4-9,12,14H,3H2,1-2H3,(H,16,17);2*1-5H;/b10-8+;;;/t9?,12-;;;/m0.../s1
InChIKeyFODNAGNPWQTLBO-CPOWVLGLSA-N
MW508.21 g/mol
LogP3.00
Rot. Bonds7

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

diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid (PubChem CID 11272110) has the molecular formula C25H27NO3Sn and a molecular weight of 508.21 g/mol. Its IUPAC name is diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid.

Molecular Properties

Compound Namediphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid
PubChem CID11272110
Molecular FormulaC25H27NO3Sn
Molecular Weight508.21 g/mol
Exact Mass509.10
IUPAC Namediphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid
SMILESCCC(C)[C@H](N/C=C1\C=CC=CC1=O)C(=O)O.c1ccc([Sn]c2ccccc2)cc1
InChIInChI=1S/C13H17NO3.2C6H5.Sn/c1-3-9(2)12(13(16)17)14-8-10-6-4-5-7-11(10)15;2*1-2-4-6-5-3-1;/h4-9,12,14H,3H2,1-2H3,(H,16,17);2*1-5H;/b10-8+;;;/t9?,12-;;;/m0.../s1
InChIKeyFODNAGNPWQTLBO-CPOWVLGLSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.21
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid with MolForge

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Related Compounds

Triphenyltin(IV)-2-{[(2z)-(3-hydroxy-1-methyl-2-butenylidene)]amino}-4-methyl-pentanoate
CID 129865661
tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate
CID 139242356
triphenylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate
CID 139242363
(2S)-4-methyl-2-[[(E)-4-oxo-4-phenylbut-1-enyl]amino]pentanoic acid
CID 140359277
3-methylpentanoic acid;1-phenyl-2-[[(E)-2-phenylprop-1-enyl]amino]propan-1-one
CID 171623351
dibutyltin;(2S)-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylpropanoic acid
CID 11306599
(2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate
CID 11966553
tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate
CID 139242357

Frequently Asked Questions

What is the IUPAC name of diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid?
The IUPAC name of diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid (CID 11272110) is diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid.
What is the SMILES notation for diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid?
The canonical SMILES for diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid is CCC(C)[C@H](N/C=C1\C=CC=CC1=O)C(=O)O.c1ccc([Sn]c2ccccc2)cc1.
What is the InChIKey of diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid?
The InChIKey is FODNAGNPWQTLBO-CPOWVLGLSA-N. The full InChI is InChI=1S/C13H17NO3.2C6H5.Sn/c1-3-9(2)12(13(16)17)14-8-10-6-4-5-7-11(10)15;2*1-2-4-6-5-3-1;/h4-9,12,14H,3H2,1-2H3,(H,16,17);2*1-5H;/b10-8+;;;/t9?,12-;;;/m0.../s1.
What are the key properties of diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid?
diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid has a molecular weight of 508.21 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid is sourced from PubChem (CID 11272110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).