tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate

C32H41NO4Sn — CID 139242356

IUPACtribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate
SMILESCC(=O)/C=C(/C)N[C@@H](CC(C)C)C(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.O
InChIInChI=1S/C11H19NO3.3C7H7.H2O.Sn/c1-7(2)5-10(11(14)15)12-8(3)6-9(4)13;3*1-7-5-3-2-4-6-7;;/h6-7,10,12H,5H2,1-4H3,(H,14,15);3*2-6H,1H2;1H2;/q;;;;;+1/p-1/b8-6-;;;;;/t10-;;;;;/m0...../s1
InChIKeyKIAHMANGCDLHPH-DLBDEGGASA-M
MW622.39 g/mol
LogP5.49
Rot. Bonds13

About tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate

tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate (PubChem CID 139242356) has the molecular formula C32H41NO4Sn and a molecular weight of 622.39 g/mol. Its IUPAC name is tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate.

Molecular Properties

Compound Nametribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate
PubChem CID139242356
Molecular FormulaC32H41NO4Sn
Molecular Weight622.39 g/mol
Exact Mass623.21
IUPAC Nametribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate
SMILESCC(=O)/C=C(/C)N[C@@H](CC(C)C)C(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.O
InChIInChI=1S/C11H19NO3.3C7H7.H2O.Sn/c1-7(2)5-10(11(14)15)12-8(3)6-9(4)13;3*1-7-5-3-2-4-6-7;;/h6-7,10,12H,5H2,1-4H3,(H,14,15);3*2-6H,1H2;1H2;/q;;;;;+1/p-1/b8-6-;;;;;/t10-;;;;;/m0...../s1
InChIKeyKIAHMANGCDLHPH-DLBDEGGASA-M
XLogP5.49
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.39
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Triphenyltin(IV)-2-{[(2z)-(3-hydroxy-1-methyl-2-butenylidene)]amino}-4-methyl-pentanoate
CID 129865661
triphenylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate
CID 139242363
diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid
CID 11272110
(2S)-2-[[5-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-methylbutanoic acid
CID 101173483
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 tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate?
The IUPAC name of tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate (CID 139242356) is tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate.
What is the SMILES notation for tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate?
The canonical SMILES for tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate is CC(=O)/C=C(/C)N[C@@H](CC(C)C)C(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.O.
What is the InChIKey of tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate?
The InChIKey is KIAHMANGCDLHPH-DLBDEGGASA-M. The full InChI is InChI=1S/C11H19NO3.3C7H7.H2O.Sn/c1-7(2)5-10(11(14)15)12-8(3)6-9(4)13;3*1-7-5-3-2-4-6-7;;/h6-7,10,12H,5H2,1-4H3,(H,14,15);3*2-6H,1H2;1H2;/q;;;;;+1/p-1/b8-6-;;;;;/t10-;;;;;/m0...../s1.
What are the key properties of tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate?
tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate has a molecular weight of 622.39 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzylstannyl (2S)-4-methyl-2-[[(Z)-4-oxopent-2-en-2-yl]amino]pentanoate;hydrate is sourced from PubChem (CID 139242356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).