(2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate

C30H34NO5PRu — CID 11966553

IUPAC(2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate
SMILESCC(C)[C@H](N/C=C1/C=CC=CC1=O)C(=O)O.O.O.[Ru].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C12H15NO3.2H2O.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)11(12(15)16)13-7-9-5-3-4-6-10(9)14;;;/h1-15H;3-8,11,13H,1-2H3,(H,15,16);2*1H2;/b;9-7-;;;/t;11-;;;/m.0.../s1
InChIKeyAJGXSMKNMKDJTP-FTMJAXBPSA-N
MW620.65 g/mol
LogP3.06
Rot. Bonds7

About (2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate

(2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate (PubChem CID 11966553) has the molecular formula C30H34NO5PRu and a molecular weight of 620.65 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate
PubChem CID11966553
Molecular FormulaC30H34NO5PRu
Molecular Weight620.65 g/mol
Exact Mass621.12
IUPAC Name(2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate
SMILESCC(C)[C@H](N/C=C1/C=CC=CC1=O)C(=O)O.O.O.[Ru].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C12H15NO3.2H2O.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)11(12(15)16)13-7-9-5-3-4-6-10(9)14;;;/h1-15H;3-8,11,13H,1-2H3,(H,15,16);2*1H2;/b;9-7-;;;/t;11-;;;/m.0.../s1
InChIKeyAJGXSMKNMKDJTP-FTMJAXBPSA-N
XLogP3.06
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.65
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenyltin;(2S)-3-methyl-2-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]pentanoic acid
CID 11272110

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate?
The IUPAC name of (2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate (CID 11966553) is (2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate.
What is the SMILES notation for (2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate?
The canonical SMILES for (2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate is CC(C)[C@H](N/C=C1/C=CC=CC1=O)C(=O)O.O.O.[Ru].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate?
The InChIKey is AJGXSMKNMKDJTP-FTMJAXBPSA-N. The full InChI is InChI=1S/C18H15P.C12H15NO3.2H2O.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)11(12(15)16)13-7-9-5-3-4-6-10(9)14;;;/h1-15H;3-8,11,13H,1-2H3,(H,15,16);2*1H2;/b;9-7-;;;/t;11-;;;/m.0.../s1.
What are the key properties of (2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate?
(2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate has a molecular weight of 620.65 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]butanoic acid;ruthenium;triphenylphosphane;dihydrate is sourced from PubChem (CID 11966553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).